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

C23H26ClN7O3 — CID 118720074

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC(CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H26ClN7O3/c1-34-19-4-3-15(9-18(19)24)10-27-21-17(22(33)28-12-20-25-6-2-7-26-20)11-29-23(30-21)31-8-5-16(13-31)14-32/h2-4,6-7,9,11,16,32H,5,8,10,12-14H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyXQOKKJNLZLOKLR-UHFFFAOYSA-N
MW483.96 g/mol
LogP2.29
Rot. Bonds9

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118720074) has the molecular formula C23H26ClN7O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118720074
Molecular FormulaC23H26ClN7O3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC(CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H26ClN7O3/c1-34-19-4-3-15(9-18(19)24)10-27-21-17(22(33)28-12-20-25-6-2-7-26-20)11-29-23(30-21)31-8-5-16(13-31)14-32/h2-4,6-7,9,11,16,32H,5,8,10,12-14H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyXQOKKJNLZLOKLR-UHFFFAOYSA-N
XLogP2.29
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118720074) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCC(CO)C3)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is XQOKKJNLZLOKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O3/c1-34-19-4-3-15(9-18(19)24)10-27-21-17(22(33)28-12-20-25-6-2-7-26-20)11-29-23(30-21)31-8-5-16(13-31)14-32/h2-4,6-7,9,11,16,32H,5,8,10,12-14H2,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118720074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).