N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide

C66H86N12O15S — CID 146224850

IUPACN-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCOCCC(=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/C66H86N12O15S/c1-9-27-91-48-35-49(37-50(36-48)93-57-40-55-54(74(5)66(83)75(55)6)39-53(57)72-94(84,85)51-17-18-56(86-7)58(38-51)87-8)92-28-13-12-22-73(4)43-60(80)67-21-30-89-32-34-90-33-31-88-29-20-61(81)77-25-23-76(24-26-77)47-16-19-59(68-41-47)70-65-69-42-52-44(2)62(45(3)79)64(82)78(63(52)71-65)46-14-10-11-15-46/h16-19,35-42,46,72H,9-15,20-34,43H2,1-8H3,(H,67,80)(H,68,69,70,71)
InChIKeyLYKLUCHKDCNPOJ-UHFFFAOYSA-N
MW1319.55 g/mol
LogP7.14
Rot. Bonds35

About N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide

N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide (PubChem CID 146224850) has the molecular formula C66H86N12O15S and a molecular weight of 1319.55 g/mol. Its IUPAC name is N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide
PubChem CID146224850
Molecular FormulaC66H86N12O15S
Molecular Weight1319.55 g/mol
Exact Mass1318.61
IUPAC NameN-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCOCCC(=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/C66H86N12O15S/c1-9-27-91-48-35-49(37-50(36-48)93-57-40-55-54(74(5)66(83)75(55)6)39-53(57)72-94(84,85)51-17-18-56(86-7)58(38-51)87-8)92-28-13-12-22-73(4)43-60(80)67-21-30-89-32-34-90-33-31-88-29-20-61(81)77-25-23-76(24-26-77)47-16-19-59(68-41-47)70-65-69-42-52-44(2)62(45(3)79)64(82)78(63(52)71-65)46-14-10-11-15-46/h16-19,35-42,46,72H,9-15,20-34,43H2,1-8H3,(H,67,80)(H,68,69,70,71)
InChIKeyLYKLUCHKDCNPOJ-UHFFFAOYSA-N
XLogP7.14
TPSA292.60 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.55
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide (CID 146224850) is N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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)NCCOCCOCCOCCC(=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-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide?
The InChIKey is LYKLUCHKDCNPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H86N12O15S/c1-9-27-91-48-35-49(37-50(36-48)93-57-40-55-54(74(5)66(83)75(55)6)39-53(57)72-94(84,85)51-17-18-56(86-7)58(38-51)87-8)92-28-13-12-22-73(4)43-60(80)67-21-30-89-32-34-90-33-31-88-29-20-61(81)77-25-23-76(24-26-77)47-16-19-59(68-41-47)70-65-69-42-52-44(2)62(45(3)79)64(82)78(63(52)71-65)46-14-10-11-15-46/h16-19,35-42,46,72H,9-15,20-34,43H2,1-8H3,(H,67,80)(H,68,69,70,71).
What are the key properties of N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetamide?
N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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 1319.55 g/mol, XLogP of 7.14, 35 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-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 146224850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).