10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide

C60H76FN11O7S — CID 134605826

IUPAC10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCCC5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C60H76FN11O7S/c1-38-46-36-63-60(67-55(46)72(44-19-14-15-20-44)58(78)52(38)40(3)73)65-49-29-28-45(35-62-49)69-31-33-70(34-32-69)51(75)23-13-8-6-5-7-12-22-50(74)68(4)39(2)56(77)66-53(41-17-10-9-11-18-41)59(79)71-30-16-21-48(71)57-64-47(37-80-57)54(76)42-24-26-43(61)27-25-42/h24-29,35-37,39,41,44,48,53H,5-23,30-34H2,1-4H3,(H,66,77)(H,62,63,65,67)/t39-,48?,53-/m0/s1
InChIKeyMVADWPASYNZICP-ZCSWJIQISA-N
MW1114.40 g/mol
LogP9.43
Rot. Bonds22

About 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide

10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide (PubChem CID 134605826) has the molecular formula C60H76FN11O7S and a molecular weight of 1114.40 g/mol. Its IUPAC name is 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide.

Molecular Properties

Compound Name10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide
PubChem CID134605826
Molecular FormulaC60H76FN11O7S
Molecular Weight1114.40 g/mol
Exact Mass1113.56
IUPAC Name10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCCC5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C60H76FN11O7S/c1-38-46-36-63-60(67-55(46)72(44-19-14-15-20-44)58(78)52(38)40(3)73)65-49-29-28-45(35-62-49)69-31-33-70(34-32-69)51(75)23-13-8-6-5-7-12-22-50(74)68(4)39(2)56(77)66-53(41-17-10-9-11-18-41)59(79)71-30-16-21-48(71)57-64-47(37-80-57)54(76)42-24-26-43(61)27-25-42/h24-29,35-37,39,41,44,48,53H,5-23,30-34H2,1-4H3,(H,66,77)(H,62,63,65,67)/t39-,48?,53-/m0/s1
InChIKeyMVADWPASYNZICP-ZCSWJIQISA-N
XLogP9.43
TPSA213.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.40
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide?
The IUPAC name of 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide (CID 134605826) is 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide.
What is the SMILES notation for 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide?
The canonical SMILES for 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N5CCCC5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide?
The InChIKey is MVADWPASYNZICP-ZCSWJIQISA-N. The full InChI is InChI=1S/C60H76FN11O7S/c1-38-46-36-63-60(67-55(46)72(44-19-14-15-20-44)58(78)52(38)40(3)73)65-49-29-28-45(35-62-49)69-31-33-70(34-32-69)51(75)23-13-8-6-5-7-12-22-50(74)68(4)39(2)56(77)66-53(41-17-10-9-11-18-41)59(79)71-30-16-21-48(71)57-64-47(37-80-57)54(76)42-24-26-43(61)27-25-42/h24-29,35-37,39,41,44,48,53H,5-23,30-34H2,1-4H3,(H,66,77)(H,62,63,65,67)/t39-,48?,53-/m0/s1.
What are the key properties of 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide?
10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide has a molecular weight of 1114.40 g/mol, XLogP of 9.43, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-10-oxodecanamide is sourced from PubChem (CID 134605826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).