[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

C105H135F2N11O15 — CID 159014026

IUPAC[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
SMILESCC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1ccc(C#N)cc1)C1CCOCC1.CC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1cncnc1)C1CCOCC1.CCC(OC=O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc3c(c2)OC(F)(F)O3)c1.CCOc1ccc(Nc2cc(C3(OC=O)CCC3)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C28H38N2O4.C27H33N3O3.C26H32F2N2O5.C24H32N4O3/c1-4-33-25-9-7-23(8-10-25)29-26-18-22(28(34-20-31)14-5-15-28)6-11-27(26)30(19-21(2)3)24-12-16-32-17-13-24;1-20(2)18-30(24-10-14-32-15-11-24)26-9-6-22(27(33-19-31)12-3-13-27)16-25(26)29-23-7-4-21(17-28)5-8-23;1-4-23(33-16-31)18-5-7-22(30(15-17(2)3)20-9-11-32-12-10-20)21(13-18)29-19-6-8-24-25(14-19)35-26(27,28)34-24;1-18(2)15-28(21-6-10-30-11-7-21)23-5-4-19(24(31-17-29)8-3-9-24)12-22(23)27-20-13-25-16-26-14-20/h6-11,18,20-21,24,29H,4-5,12-17,19H2,1-3H3;4-9,16,19-20,24,29H,3,10-15,18H2,1-2H3;5-8,13-14,16-17,20,23,29H,4,9-12,15H2,1-3H3;4-5,12-14,16-18,21,27H,3,6-11,15H2,1-2H3
InChIKeyJSVYYHUALZWQDX-UHFFFAOYSA-N
MW1829.29 g/mol
LogP21.95
Rot. Bonds39

About [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

[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 (PubChem CID 159014026) has the molecular formula C105H135F2N11O15 and a molecular weight of 1829.29 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159014026
Molecular FormulaC105H135F2N11O15
Molecular Weight1829.29 g/mol
Exact Mass1828.01
IUPAC Name[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
SMILESCC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1ccc(C#N)cc1)C1CCOCC1.CC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1cncnc1)C1CCOCC1.CCC(OC=O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc3c(c2)OC(F)(F)O3)c1.CCOc1ccc(Nc2cc(C3(OC=O)CCC3)ccc2N(CC(C)C)C2CCOCC2)cc1
InChIInChI=1S/C28H38N2O4.C27H33N3O3.C26H32F2N2O5.C24H32N4O3/c1-4-33-25-9-7-23(8-10-25)29-26-18-22(28(34-20-31)14-5-15-28)6-11-27(26)30(19-21(2)3)24-12-16-32-17-13-24;1-20(2)18-30(24-10-14-32-15-11-24)26-9-6-22(27(33-19-31)12-3-13-27)16-25(26)29-23-7-4-21(17-28)5-8-23;1-4-23(33-16-31)18-5-7-22(30(15-17(2)3)20-9-11-32-12-10-20)21(13-18)29-19-6-8-24-25(14-19)35-26(27,28)34-24;1-18(2)15-28(21-6-10-30-11-7-21)23-5-4-19(24(31-17-29)8-3-9-24)12-22(23)27-20-13-25-16-26-14-20/h6-11,18,20-21,24,29H,4-5,12-17,19H2,1-3H3;4-9,16,19-20,24,29H,3,10-15,18H2,1-2H3;5-8,13-14,16-17,20,23,29H,4,9-12,15H2,1-3H3;4-5,12-14,16-18,21,27H,3,6-11,15H2,1-2H3
InChIKeyJSVYYHUALZWQDX-UHFFFAOYSA-N
XLogP21.95
TPSA280.46 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001829.29
LogP ≤ 521.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 130331121
[1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448572
[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448562
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587431
1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
CID 142509418
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063
1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
CID 137393302
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
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
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012
2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1ccc(C#N)cc1)C1CCOCC1.CC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1cncnc1)C1CCOCC1.CCC(OC=O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2ccc3c(c2)OC(F)(F)O3)c1.CCOc1ccc(Nc2cc(C3(OC=O)CCC3)ccc2N(CC(C)C)C2CCOCC2)cc1.
What is the InChIKey of [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?
The InChIKey is JSVYYHUALZWQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4.C27H33N3O3.C26H32F2N2O5.C24H32N4O3/c1-4-33-25-9-7-23(8-10-25)29-26-18-22(28(34-20-31)14-5-15-28)6-11-27(26)30(19-21(2)3)24-12-16-32-17-13-24;1-20(2)18-30(24-10-14-32-15-11-24)26-9-6-22(27(33-19-31)12-3-13-27)16-25(26)29-23-7-4-21(17-28)5-8-23;1-4-23(33-16-31)18-5-7-22(30(15-17(2)3)20-9-11-32-12-10-20)21(13-18)29-19-6-8-24-25(14-19)35-26(27,28)34-24;1-18(2)15-28(21-6-10-30-11-7-21)23-5-4-19(24(31-17-29)8-3-9-24)12-22(23)27-20-13-25-16-26-14-20/h6-11,18,20-21,24,29H,4-5,12-17,19H2,1-3H3;4-9,16,19-20,24,29H,3,10-15,18H2,1-2H3;5-8,13-14,16-17,20,23,29H,4,9-12,15H2,1-3H3;4-5,12-14,16-18,21,27H,3,6-11,15H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 1829.29 g/mol, XLogP of 21.95, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159014026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).