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

C22H24ClN7O2 — CID 20607191

IUPAC4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC[C@H]2CO)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN7O2/c23-16-5-1-4-15(10-16)11-26-20-18(21(32)27-13-19-24-7-3-8-25-19)12-28-22(29-20)30-9-2-6-17(30)14-31/h1,3-5,7-8,10,12,17,31H,2,6,9,11,13-14H2,(H,27,32)(H,26,28,29)/t17-/m0/s1
InChIKeyICJLDACZRSVDAT-KRWDZBQOSA-N
MW453.93 g/mol
LogP2.42
Rot. Bonds8

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

4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 20607191) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID20607191
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ncccn1)c1cnc(N2CCC[C@H]2CO)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C22H24ClN7O2/c23-16-5-1-4-15(10-16)11-26-20-18(21(32)27-13-19-24-7-3-8-25-19)12-28-22(29-20)30-9-2-6-17(30)14-31/h1,3-5,7-8,10,12,17,31H,2,6,9,11,13-14H2,(H,27,32)(H,26,28,29)/t17-/m0/s1
InChIKeyICJLDACZRSVDAT-KRWDZBQOSA-N
XLogP2.42
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 20607191) is 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CCC[C@H]2CO)nc1NCc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is ICJLDACZRSVDAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c23-16-5-1-4-15(10-16)11-26-20-18(21(32)27-13-19-24-7-3-8-25-19)12-28-22(29-20)30-9-2-6-17(30)14-31/h1,3-5,7-8,10,12,17,31H,2,6,9,11,13-14H2,(H,27,32)(H,26,28,29)/t17-/m0/s1.
What are the key properties of 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 20607191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).