N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide

C41H45Cl2N11O6 — CID 154631370

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N(Cc2ccc(OC)c(Cl)c2)c2nc(N3CCC[C@@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C41H45Cl2N11O6/c1-59-33-10-8-25(16-31(33)42)18-46-36-29(19-48-40(50-36)52-14-3-6-27(52)23-55)39(58)54(22-26-9-11-34(60-2)32(43)17-26)37-30(38(57)47-21-35-44-12-5-13-45-35)20-49-41(51-37)53-15-4-7-28(53)24-56/h5,8-13,16-17,19-20,27-28,55-56H,3-4,6-7,14-15,18,21-24H2,1-2H3,(H,47,57)(H,46,48,50)/t27-,28+/m0/s1
InChIKeyWSAYLVYQUFOCIV-WUFINQPMSA-N
MW858.79 g/mol
LogP4.69
Rot. Bonds16

About N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide

N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 154631370) has the molecular formula C41H45Cl2N11O6 and a molecular weight of 858.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide
PubChem CID154631370
Molecular FormulaC41H45Cl2N11O6
Molecular Weight858.79 g/mol
Exact Mass857.29
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N(Cc2ccc(OC)c(Cl)c2)c2nc(N3CCC[C@@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C41H45Cl2N11O6/c1-59-33-10-8-25(16-31(33)42)18-46-36-29(19-48-40(50-36)52-14-3-6-27(52)23-55)39(58)54(22-26-9-11-34(60-2)32(43)17-26)37-30(38(57)47-21-35-44-12-5-13-45-35)20-49-41(51-37)53-15-4-7-28(53)24-56/h5,8-13,16-17,19-20,27-28,55-56H,3-4,6-7,14-15,18,21-24H2,1-2H3,(H,47,57)(H,46,48,50)/t27-,28+/m0/s1
InChIKeyWSAYLVYQUFOCIV-WUFINQPMSA-N
XLogP4.69
TPSA204.18 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.79
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide (CID 154631370) is N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)N(Cc2ccc(OC)c(Cl)c2)c2nc(N3CCC[C@@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is WSAYLVYQUFOCIV-WUFINQPMSA-N. The full InChI is InChI=1S/C41H45Cl2N11O6/c1-59-33-10-8-25(16-31(33)42)18-46-36-29(19-48-40(50-36)52-14-3-6-27(52)23-55)39(58)54(22-26-9-11-34(60-2)32(43)17-26)37-30(38(57)47-21-35-44-12-5-13-45-35)20-49-41(51-37)53-15-4-7-28(53)24-56/h5,8-13,16-17,19-20,27-28,55-56H,3-4,6-7,14-15,18,21-24H2,1-2H3,(H,47,57)(H,46,48,50)/t27-,28+/m0/s1.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 858.79 g/mol, XLogP of 4.69, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154631370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).