4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C85H104N16O7S3 — CID 161273204

IUPAC4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1.CC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1
InChIInChI=1S/C31H40N6O2S.C27H31N5O3S.C27H33N5O2S/c1-22(2)31(8-10-36(11-9-31)30(39)37-14-12-35(3)13-15-37)19-29-33-20-25(21-34-29)27(38)18-24-17-23(6-7-26(24)32)28-5-4-16-40-28;28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32;1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24/h4-7,16-17,20-22H,8-15,18-19,32H2,1-3H3;1-4,13,15,17-19H,5-12,14,16,28H2;4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34)
InChIKeyVECCRGZCBUYNFP-UHFFFAOYSA-N
MW1558.07 g/mol
LogP13.76
Rot. Bonds20

About 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 161273204) has the molecular formula C85H104N16O7S3 and a molecular weight of 1558.07 g/mol. Its IUPAC name is 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
PubChem CID161273204
Molecular FormulaC85H104N16O7S3
Molecular Weight1558.07 g/mol
Exact Mass1556.74
IUPAC Name4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1.CC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1
InChIInChI=1S/C31H40N6O2S.C27H31N5O3S.C27H33N5O2S/c1-22(2)31(8-10-36(11-9-31)30(39)37-14-12-35(3)13-15-37)19-29-33-20-25(21-34-29)27(38)18-24-17-23(6-7-26(24)32)28-5-4-16-40-28;28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32;1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24/h4-7,16-17,20-22H,8-15,18-19,32H2,1-3H3;1-4,13,15,17-19H,5-12,14,16,28H2;4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34)
InChIKeyVECCRGZCBUYNFP-UHFFFAOYSA-N
XLogP13.76
TPSA298.52 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.07
LogP ≤ 513.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

2-(2-Amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 158364255
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 159071938
2-(2-Amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 159838630
2-(2-Amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(4-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone;4,4-difluoropiperidine;4,4-difluoropiperidine-1-carbonyl chloride
CID 169428745
N-[4-methyl-3-[[4-[4-(morpholine-4-carbonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
CID 140317252
N-[4-methyl-3-[[4-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
CID 140317271
N-[4-methyl-3-[[4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-5-[(5-thiophen-2-ylthiophene-2-carbonyl)amino]pyridine-3-carboxamide
CID 140317329
2-(2-Amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 147024704
2-(2-Amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 147423602
2-(2-Amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 147839090
4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 147975677
2-(2-Amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
CID 148874072

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 161273204) is 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CC(C)C1(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C)CC2)CC1.CC(C)NC(=O)N1CCC(C)(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCOCC3)CC2)nc1.
What is the InChIKey of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is VECCRGZCBUYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2S.C27H31N5O3S.C27H33N5O2S/c1-22(2)31(8-10-36(11-9-31)30(39)37-14-12-35(3)13-15-37)19-29-33-20-25(21-34-29)27(38)18-24-17-23(6-7-26(24)32)28-5-4-16-40-28;28-23-4-3-20(25-2-1-13-36-25)15-21(23)16-24(33)22-17-29-26(30-18-22)14-19-5-7-31(8-6-19)27(34)32-9-11-35-12-10-32;1-18(2)31-26(34)32-10-8-27(3,9-11-32)15-25-29-16-21(17-30-25)23(33)14-20-13-19(6-7-22(20)28)24-5-4-12-35-24/h4-7,16-17,20-22H,8-15,18-19,32H2,1-3H3;1-4,13,15,17-19H,5-12,14,16,28H2;4-7,12-13,16-18H,8-11,14-15,28H2,1-3H3,(H,31,34).
What are the key properties of 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 1558.07 g/mol, XLogP of 13.76, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]pyrimidin-2-yl]methyl]-4-methyl-N-propan-2-ylpiperidine-1-carboxamide;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(4-methylpiperazine-1-carbonyl)-4-propan-2-ylpiperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 161273204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).