2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

C43H50N12O7S — CID 167361561

IUPAC2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCC(=O)Nc1cc(NCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
InChIInChI=1S/C43H50N12O7S/c1-25-33-24-46-42(50-38(33)54(30-10-7-8-11-30)40(60)37(25)27(3)56)49-35-16-14-31(23-45-35)52-18-20-53(21-19-52)36(58)12-6-5-9-17-44-29-13-15-32(34(22-29)48-28(4)57)39(59)51-43-47-26(2)41(63-43)55(61)62/h13-16,22-24,30,44H,5-12,17-21H2,1-4H3,(H,48,57)(H,47,51,59)(H,45,46,49,50)
InChIKeyYDIPVWCCQCOBOC-UHFFFAOYSA-N
MW879.02 g/mol
LogP6.76
Rot. Bonds16

About 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 167361561) has the molecular formula C43H50N12O7S and a molecular weight of 879.02 g/mol. Its IUPAC name is 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID167361561
Molecular FormulaC43H50N12O7S
Molecular Weight879.02 g/mol
Exact Mass878.36
IUPAC Name2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCC(=O)Nc1cc(NCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
InChIInChI=1S/C43H50N12O7S/c1-25-33-24-46-42(50-38(33)54(30-10-7-8-11-30)40(60)37(25)27(3)56)49-35-16-14-31(23-45-35)52-18-20-53(21-19-52)36(58)12-6-5-9-17-44-29-13-15-32(34(22-29)48-28(4)57)39(59)51-43-47-26(2)41(63-43)55(61)62/h13-16,22-24,30,44H,5-12,17-21H2,1-4H3,(H,48,57)(H,47,51,59)(H,45,46,49,50)
InChIKeyYDIPVWCCQCOBOC-UHFFFAOYSA-N
XLogP6.76
TPSA239.58 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.02
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

2-acetamido-4-[6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]hexylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361468
2-[3-[2-[2-[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]propylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919798
8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
CID 137365246
methyl 8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoate
CID 134589117
4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134605836
6-acetyl-2-[[5-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 118699829
acetic acid;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 175123063
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 10173482
3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-N-[6-[(2-chloroacetyl)amino]hexyl]propanamide
CID 164615277
3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 178071364
4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzaldehyde
CID 129276161
phenyl 4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 178071479

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (CID 167361561) is 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is CC(=O)Nc1cc(NCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1.
What is the InChIKey of 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is YDIPVWCCQCOBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N12O7S/c1-25-33-24-46-42(50-38(33)54(30-10-7-8-11-30)40(60)37(25)27(3)56)49-35-16-14-31(23-45-35)52-18-20-53(21-19-52)36(58)12-6-5-9-17-44-29-13-15-32(34(22-29)48-28(4)57)39(59)51-43-47-26(2)41(63-43)55(61)62/h13-16,22-24,30,44H,5-12,17-21H2,1-4H3,(H,48,57)(H,47,51,59)(H,45,46,49,50).
What are the key properties of 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?
2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 879.02 g/mol, XLogP of 6.76, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 167361561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).