N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide

C63H80N12O12S — CID 146224781

IUPACN-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide
SMILESCCCOc1cc(OCCCCN(C)CC(=O)NCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C63H80N12O12S/c1-9-30-85-45-32-46(34-47(33-45)87-54-37-52-51(71(5)63(80)72(52)6)36-50(54)69-88(81,82)48-21-22-53(83-7)55(35-48)84-8)86-31-16-15-25-70(4)40-57(77)64-24-14-10-11-19-58(78)74-28-26-73(27-29-74)44-20-23-56(65-38-44)67-62-66-39-49-41(2)59(42(3)76)61(79)75(60(49)68-62)43-17-12-13-18-43/h20-23,32-39,43,69H,9-19,24-31,40H2,1-8H3,(H,64,77)(H,65,66,67,68)
InChIKeySMDHIZCAWSXGNV-UHFFFAOYSA-N
MW1229.47 g/mol
LogP8.26
Rot. Bonds29

About N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide

N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide (PubChem CID 146224781) has the molecular formula C63H80N12O12S and a molecular weight of 1229.47 g/mol. Its IUPAC name is N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide
PubChem CID146224781
Molecular FormulaC63H80N12O12S
Molecular Weight1229.47 g/mol
Exact Mass1228.57
IUPAC NameN-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide
SMILESCCCOc1cc(OCCCCN(C)CC(=O)NCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C63H80N12O12S/c1-9-30-85-45-32-46(34-47(33-45)87-54-37-52-51(71(5)63(80)72(52)6)36-50(54)69-88(81,82)48-21-22-53(83-7)55(35-48)84-8)86-31-16-15-25-70(4)40-57(77)64-24-14-10-11-19-58(78)74-28-26-73(27-29-74)44-20-23-56(65-38-44)67-62-66-39-49-41(2)59(42(3)76)61(79)75(60(49)68-62)43-17-12-13-18-43/h20-23,32-39,43,69H,9-19,24-31,40H2,1-8H3,(H,64,77)(H,65,66,67,68)
InChIKeySMDHIZCAWSXGNV-UHFFFAOYSA-N
XLogP8.26
TPSA264.91 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.47
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide?
The IUPAC name of N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide (CID 146224781) is N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide.
What is the SMILES notation for N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide?
The canonical SMILES for N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide is CCCOc1cc(OCCCCN(C)CC(=O)NCCCCCC(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide?
The InChIKey is SMDHIZCAWSXGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80N12O12S/c1-9-30-85-45-32-46(34-47(33-45)87-54-37-52-51(71(5)63(80)72(52)6)36-50(54)69-88(81,82)48-21-22-53(83-7)55(35-48)84-8)86-31-16-15-25-70(4)40-57(77)64-24-14-10-11-19-58(78)74-28-26-73(27-29-74)44-20-23-56(65-38-44)67-62-66-39-49-41(2)59(42(3)76)61(79)75(60(49)68-62)43-17-12-13-18-43/h20-23,32-39,43,69H,9-19,24-31,40H2,1-8H3,(H,64,77)(H,65,66,67,68).
What are the key properties of N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide?
N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide has a molecular weight of 1229.47 g/mol, XLogP of 8.26, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide is sourced from PubChem (CID 146224781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).