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

C40H43Cl2N11O5 — CID 123610546

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)N(Cc2ccc(OC)c(Cl)c2)c2nc(N3CCCC3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C40H43Cl2N11O5/c1-57-32-10-8-25(17-30(32)41)19-45-35-28(20-48-40(49-35)52-16-5-7-27(52)24-54)38(56)53(23-26-9-11-33(58-2)31(42)18-26)36-29(21-47-39(50-36)51-14-3-4-15-51)37(55)46-22-34-43-12-6-13-44-34/h6,8-13,17-18,20-21,27,54H,3-5,7,14-16,19,22-24H2,1-2H3,(H,46,55)(H,45,48,49)
InChIKeyCMWWWPATOGBZCG-UHFFFAOYSA-N
MW828.76 g/mol
LogP5.33
Rot. Bonds15

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

N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 123610546) has the molecular formula C40H43Cl2N11O5 and a molecular weight of 828.76 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide
PubChem CID123610546
Molecular FormulaC40H43Cl2N11O5
Molecular Weight828.76 g/mol
Exact Mass827.28
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)N(Cc2ccc(OC)c(Cl)c2)c2nc(N3CCCC3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C40H43Cl2N11O5/c1-57-32-10-8-25(17-30(32)41)19-45-35-28(20-48-40(49-35)52-16-5-7-27(52)24-54)38(56)53(23-26-9-11-33(58-2)31(42)18-26)36-29(21-47-39(50-36)51-14-3-4-15-51)37(55)46-22-34-43-12-6-13-44-34/h6,8-13,17-18,20-21,27,54H,3-5,7,14-16,19,22-24H2,1-2H3,(H,46,55)(H,45,48,49)
InChIKeyCMWWWPATOGBZCG-UHFFFAOYSA-N
XLogP5.33
TPSA183.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.76
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

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Related Compounds

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CID 9869929
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 9827827
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxycyclohexyl)pyrimidine-5-carboxamide
CID 118720076
8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 10227692
[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-(1-methylimidazol-2-yl)methanone
CID 69263799
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 69369908
(S)-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-acetylpyrimidine
CID 69370083
(S)-2-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-[(2-morpholinoethyl)carbonyl]-pyrimidine
CID 69370781
(S)-2-(2-hydroxymethyl-1-pyrrolidinyl)-4-(3-chloro-4-methoxybenzylamino)-5-formylpyrimidine
CID 86587299
R-Avanafil
CID 92403424
N-(trans-4-hydroxycyclohexan-1-yl)-4-((3-chloro-4-methoxybenzyl)amino)-2-((s)-2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidine formamide
CID 118158010
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-((3-chloro-4-methoxybenzyl)amino)-N-(trans-4-hydroxycyclohexanyl)pyrimidine-5-formamide
CID 73214113

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide (CID 123610546) is N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)N(Cc2ccc(OC)c(Cl)c2)c2nc(N3CCCC3)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is CMWWWPATOGBZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43Cl2N11O5/c1-57-32-10-8-25(17-30(32)41)19-45-35-28(20-48-40(49-35)52-16-5-7-27(52)24-54)38(56)53(23-26-9-11-33(58-2)31(42)18-26)36-29(21-47-39(50-36)51-14-3-4-15-51)37(55)46-22-34-43-12-6-13-44-34/h6,8-13,17-18,20-21,27,54H,3-5,7,14-16,19,22-24H2,1-2H3,(H,46,55)(H,45,48,49).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 828.76 g/mol, XLogP of 5.33, 15 rotatable bonds, 3 hydrogen bond donors, and 14 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-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[5-(pyrimidin-2-ylmethylcarbamoyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 123610546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).