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

C45H55N13O7S — CID 167361468

IUPAC2-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
SMILESCC(=O)Nc1cc(NCCCCCCNC(=O)CN2CCN(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/C45H55N13O7S/c1-27-35-25-49-44(53-40(35)57(32-11-7-8-12-32)42(63)39(27)29(3)59)52-37-16-14-33(24-48-37)56-21-19-55(20-22-56)26-38(61)47-18-10-6-5-9-17-46-31-13-15-34(36(23-31)51-30(4)60)41(62)54-45-50-28(2)43(66-45)58(64)65/h13-16,23-25,32,46H,5-12,17-22,26H2,1-4H3,(H,47,61)(H,51,60)(H,50,54,62)(H,48,49,52,53)
InChIKeyWBMGTBKDZFZBMZ-UHFFFAOYSA-N
MW922.09 g/mol
LogP6.35
Rot. Bonds19

About 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

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 (PubChem CID 167361468) has the molecular formula C45H55N13O7S and a molecular weight of 922.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167361468
Molecular FormulaC45H55N13O7S
Molecular Weight922.09 g/mol
Exact Mass921.41
IUPAC Name2-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
SMILESCC(=O)Nc1cc(NCCCCCCNC(=O)CN2CCN(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/C45H55N13O7S/c1-27-35-25-49-44(53-40(35)57(32-11-7-8-12-32)42(63)39(27)29(3)59)52-37-16-14-33(24-48-37)56-21-19-55(20-22-56)26-38(61)47-18-10-6-5-9-17-46-31-13-15-34(36(23-31)51-30(4)60)41(62)54-45-50-28(2)43(66-45)58(64)65/h13-16,23-25,32,46H,5-12,17-22,26H2,1-4H3,(H,47,61)(H,51,60)(H,50,54,62)(H,48,49,52,53)
InChIKeyWBMGTBKDZFZBMZ-UHFFFAOYSA-N
XLogP6.35
TPSA251.61 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.09
LogP ≤ 56.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc(NCCCCCCNC(=O)CN2CCN(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-[[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?
The InChIKey is WBMGTBKDZFZBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N13O7S/c1-27-35-25-49-44(53-40(35)57(32-11-7-8-12-32)42(63)39(27)29(3)59)52-37-16-14-33(24-48-37)56-21-19-55(20-22-56)26-38(61)47-18-10-6-5-9-17-46-31-13-15-34(36(23-31)51-30(4)60)41(62)54-45-50-28(2)43(66-45)58(64)65/h13-16,23-25,32,46H,5-12,17-22,26H2,1-4H3,(H,47,61)(H,51,60)(H,50,54,62)(H,48,49,52,53).
What are the key properties of 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?
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 has a molecular weight of 922.09 g/mol, XLogP of 6.35, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167361468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).