4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C23H26ClN7O3 — CID 71313531

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc([15N]3[13CH2][13CH2][13CH2][13CH]3[13CH2]O)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/i2+1,4+1,9+1,14+1,16+1,31+1
InChIKeyWEAJZXNPAWBCOA-PVAAWCPSSA-N
MW489.91 g/mol
LogP2.43
Rot. Bonds9

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 71313531) has the molecular formula C23H26ClN7O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID71313531
Molecular FormulaC23H26ClN7O3
Molecular Weight489.91 g/mol
Exact Mass489.19
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc([15N]3[13CH2][13CH2][13CH2][13CH]3[13CH2]O)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIInChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/i2+1,4+1,9+1,14+1,16+1,31+1
InChIKeyWEAJZXNPAWBCOA-PVAAWCPSSA-N
XLogP2.43
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 71313531) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc([15N]3[13CH2][13CH2][13CH2][13CH]3[13CH2]O)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is WEAJZXNPAWBCOA-PVAAWCPSSA-N. The full InChI is InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/i2+1,4+1,9+1,14+1,16+1,31+1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 2.43, 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-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71313531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).