11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide

C61H78FN11O7S — CID 146224766

IUPAC11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCCC(=O)N(C)C(C)C(=O)NC(C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C61H78FN11O7S/c1-39-47-37-64-61(68-56(47)73(45-20-15-16-21-45)59(79)53(39)41(3)74)66-50-30-29-46(36-63-50)70-32-34-71(35-33-70)52(76)24-14-9-7-5-6-8-13-23-51(75)69(4)40(2)57(78)67-54(42-18-11-10-12-19-42)60(80)72-31-17-22-49(72)58-65-48(38-81-58)55(77)43-25-27-44(62)28-26-43/h25-30,36-38,40,42,45,49,54H,5-24,31-35H2,1-4H3,(H,67,78)(H,63,64,66,68)/t40?,49-,54?/m0/s1
InChIKeyOUKHYJDHTOVPEE-OSAIEWIISA-N
MW1128.43 g/mol
LogP9.82
Rot. Bonds23

About 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide

11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide (PubChem CID 146224766) has the molecular formula C61H78FN11O7S and a molecular weight of 1128.43 g/mol. Its IUPAC name is 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide.

Molecular Properties

Compound Name11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide
PubChem CID146224766
Molecular FormulaC61H78FN11O7S
Molecular Weight1128.43 g/mol
Exact Mass1127.58
IUPAC Name11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCCC(=O)N(C)C(C)C(=O)NC(C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C61H78FN11O7S/c1-39-47-37-64-61(68-56(47)73(45-20-15-16-21-45)59(79)53(39)41(3)74)66-50-30-29-46(36-63-50)70-32-34-71(35-33-70)52(76)24-14-9-7-5-6-8-13-23-51(75)69(4)40(2)57(78)67-54(42-18-11-10-12-19-42)60(80)72-31-17-22-49(72)58-65-48(38-81-58)55(77)43-25-27-44(62)28-26-43/h25-30,36-38,40,42,45,49,54H,5-24,31-35H2,1-4H3,(H,67,78)(H,63,64,66,68)/t40?,49-,54?/m0/s1
InChIKeyOUKHYJDHTOVPEE-OSAIEWIISA-N
XLogP9.82
TPSA213.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.43
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide?
The IUPAC name of 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide (CID 146224766) is 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide.
What is the SMILES notation for 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide?
The canonical SMILES for 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCCCCC(=O)N(C)C(C)C(=O)NC(C(=O)N5CCC[C@H]5c5nc(C(=O)c6ccc(F)cc6)cs5)C5CCCCC5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide?
The InChIKey is OUKHYJDHTOVPEE-OSAIEWIISA-N. The full InChI is InChI=1S/C61H78FN11O7S/c1-39-47-37-64-61(68-56(47)73(45-20-15-16-21-45)59(79)53(39)41(3)74)66-50-30-29-46(36-63-50)70-32-34-71(35-33-70)52(76)24-14-9-7-5-6-8-13-23-51(75)69(4)40(2)57(78)67-54(42-18-11-10-12-19-42)60(80)72-31-17-22-49(72)58-65-48(38-81-58)55(77)43-25-27-44(62)28-26-43/h25-30,36-38,40,42,45,49,54H,5-24,31-35H2,1-4H3,(H,67,78)(H,63,64,66,68)/t40?,49-,54?/m0/s1.
What are the key properties of 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide?
11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide has a molecular weight of 1128.43 g/mol, XLogP of 9.82, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[1-[[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-11-oxoundecanamide is sourced from PubChem (CID 146224766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).