1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid

C95H116ClN15O12 — CID 161375466

IUPAC1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
SMILESCC(C)N(CC1CC1)c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cc1.CCN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cn1)C1CCOCC1.CCN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1)C1CCOCC1.CCOc1ncc(Nc2cc(C3(C(=O)O)CCC3)ccc2N(CC)C2CCOCC2)cn1
InChIInChI=1S/C24H32N4O4.C24H28N4O3.C24H28N4O2.C23H28ClN3O3/c1-3-28(19-8-12-31-13-9-19)21-7-6-17(24(22(29)30)10-5-11-24)14-20(21)27-18-15-25-23(26-16-18)32-4-2;1-2-28(19-8-12-31-13-9-19)21-6-5-18(24(23(29)30)10-3-11-24)14-20(21)27-22-7-4-17(15-25)16-26-22;1-16(2)28(15-18-4-5-18)22-21(27-20-8-6-17(13-25)7-9-20)12-19(14-26-22)24(23(29)30)10-3-11-24;1-2-27(18-8-12-30-13-9-18)20-6-4-16(23(22(28)29)10-3-11-23)14-19(20)26-21-7-5-17(24)15-25-21/h6-7,14-16,19,27H,3-5,8-13H2,1-2H3,(H,29,30);4-7,14,16,19H,2-3,8-13H2,1H3,(H,26,27)(H,29,30);6-9,12,14,16,18,27H,3-5,10-11,15H2,1-2H3,(H,29,30);4-7,14-15,18H,2-3,8-13H2,1H3,(H,25,26)(H,28,29)
InChIKeyVRADJPPPGQWSDP-UHFFFAOYSA-N
MW1695.52 g/mol
LogP18.16
Rot. Bonds31

About 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid

1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 161375466) has the molecular formula C95H116ClN15O12 and a molecular weight of 1695.52 g/mol. Its IUPAC name is 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID161375466
Molecular FormulaC95H116ClN15O12
Molecular Weight1695.52 g/mol
Exact Mass1693.86
IUPAC Name1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
SMILESCC(C)N(CC1CC1)c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cc1.CCN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cn1)C1CCOCC1.CCN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1)C1CCOCC1.CCOc1ncc(Nc2cc(C3(C(=O)O)CCC3)ccc2N(CC)C2CCOCC2)cn1
InChIInChI=1S/C24H32N4O4.C24H28N4O3.C24H28N4O2.C23H28ClN3O3/c1-3-28(19-8-12-31-13-9-19)21-7-6-17(24(22(29)30)10-5-11-24)14-20(21)27-18-15-25-23(26-16-18)32-4-2;1-2-28(19-8-12-31-13-9-19)21-6-5-18(24(23(29)30)10-3-11-24)14-20(21)27-22-7-4-17(15-25)16-26-22;1-16(2)28(15-18-4-5-18)22-21(27-20-8-6-17(13-25)7-9-20)12-19(14-26-22)24(23(29)30)10-3-11-24;1-2-27(18-8-12-30-13-9-18)20-6-4-16(23(22(28)29)10-3-11-23)14-19(20)26-21-7-5-17(24)15-25-21/h6-7,14-16,19,27H,3-5,8-13H2,1-2H3,(H,29,30);4-7,14,16,19H,2-3,8-13H2,1H3,(H,26,27)(H,29,30);6-9,12,14,16,18,27H,3-5,10-11,15H2,1-2H3,(H,29,30);4-7,14-15,18H,2-3,8-13H2,1H3,(H,25,26)(H,28,29)
InChIKeyVRADJPPPGQWSDP-UHFFFAOYSA-N
XLogP18.16
TPSA359.23 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001695.52
LogP ≤ 518.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
CID 160515772
1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid
CID 160579825
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063
3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
CID 122586327
2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 130331121
[1-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate;1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate;[1-[3-(4-ethoxyanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate;[1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylamino)phenyl]cyclobutyl] formate
CID 159014026
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
CID 157076445
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoic acid
CID 122587349
(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
methyl 1-[6-[ethyl(oxan-4-yl)amino]-5-nitro-3-pyridinyl]cyclobutane-1-carboxylate
CID 130331116
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid (CID 161375466) is 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid is CC(C)N(CC1CC1)c1ncc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cc1.CCN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(C#N)cn1)C1CCOCC1.CCN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1)C1CCOCC1.CCOc1ncc(Nc2cc(C3(C(=O)O)CCC3)ccc2N(CC)C2CCOCC2)cn1.
What is the InChIKey of 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is VRADJPPPGQWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.C24H28N4O3.C24H28N4O2.C23H28ClN3O3/c1-3-28(19-8-12-31-13-9-19)21-7-6-17(24(22(29)30)10-5-11-24)14-20(21)27-18-15-25-23(26-16-18)32-4-2;1-2-28(19-8-12-31-13-9-19)21-6-5-18(24(23(29)30)10-3-11-24)14-20(21)27-22-7-4-17(15-25)16-26-22;1-16(2)28(15-18-4-5-18)22-21(27-20-8-6-17(13-25)7-9-20)12-19(14-26-22)24(23(29)30)10-3-11-24;1-2-27(18-8-12-30-13-9-18)20-6-4-16(23(22(28)29)10-3-11-23)14-19(20)26-21-7-5-17(24)15-25-21/h6-7,14-16,19,27H,3-5,8-13H2,1-2H3,(H,29,30);4-7,14,16,19H,2-3,8-13H2,1H3,(H,26,27)(H,29,30);6-9,12,14,16,18,27H,3-5,10-11,15H2,1-2H3,(H,29,30);4-7,14-15,18H,2-3,8-13H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid?
1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 1695.52 g/mol, XLogP of 18.16, 31 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 161375466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).