1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide

C23H28ClN7O4S — CID 86342869

IUPAC1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide
SMILESCOc1ccc(CNc2nc(N3CCCC3CO)ncc2CS(=O)(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H28ClN7O4S/c1-35-20-6-5-16(10-19(20)24)11-27-22-17(12-28-23(30-22)31-9-2-4-18(31)14-32)15-36(33,34)29-13-21-25-7-3-8-26-21/h3,5-8,10,12,18,29,32H,2,4,9,11,13-15H2,1H3,(H,27,28,30)
InChIKeyWKTBURQYGOADBI-UHFFFAOYSA-N
MW534.04 g/mol
LogP2.12
Rot. Bonds11

About 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide (PubChem CID 86342869) has the molecular formula C23H28ClN7O4S and a molecular weight of 534.04 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide
PubChem CID86342869
Molecular FormulaC23H28ClN7O4S
Molecular Weight534.04 g/mol
Exact Mass533.16
IUPAC Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide
SMILESCOc1ccc(CNc2nc(N3CCCC3CO)ncc2CS(=O)(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H28ClN7O4S/c1-35-20-6-5-16(10-19(20)24)11-27-22-17(12-28-23(30-22)31-9-2-4-18(31)14-32)15-36(33,34)29-13-21-25-7-3-8-26-21/h3,5-8,10,12,18,29,32H,2,4,9,11,13-15H2,1H3,(H,27,28,30)
InChIKeyWKTBURQYGOADBI-UHFFFAOYSA-N
XLogP2.12
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide (CID 86342869) is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide is COc1ccc(CNc2nc(N3CCCC3CO)ncc2CS(=O)(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide?
The InChIKey is WKTBURQYGOADBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O4S/c1-35-20-6-5-16(10-19(20)24)11-27-22-17(12-28-23(30-22)31-9-2-4-18(31)14-32)15-36(33,34)29-13-21-25-7-3-8-26-21/h3,5-8,10,12,18,29,32H,2,4,9,11,13-15H2,1H3,(H,27,28,30).
What are the key properties of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide?
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide has a molecular weight of 534.04 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-N-(pyrimidin-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 86342869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).