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

C22H24ClN7O3 — CID 127029366

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)Nc2ncccn2)cc1Cl
InChIInChI=1S/C22H24ClN7O3/c1-33-18-6-5-14(10-17(18)23)11-26-19-16(20(32)29-21-24-7-3-8-25-21)12-27-22(28-19)30-9-2-4-15(30)13-31/h3,5-8,10,12,15,31H,2,4,9,11,13H2,1H3,(H,26,27,28)(H,24,25,29,32)/t15-/m0/s1
InChIKeyYQGLPDVRIJHVFF-HNNXBMFYSA-N
MW469.93 g/mol
LogP2.75
Rot. Bonds8

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide (PubChem CID 127029366) has the molecular formula C22H24ClN7O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide
PubChem CID127029366
Molecular FormulaC22H24ClN7O3
Molecular Weight469.93 g/mol
Exact Mass469.16
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)Nc2ncccn2)cc1Cl
InChIInChI=1S/C22H24ClN7O3/c1-33-18-6-5-14(10-17(18)23)11-26-19-16(20(32)29-21-24-7-3-8-25-21)12-27-22(28-19)30-9-2-4-15(30)13-31/h3,5-8,10,12,15,31H,2,4,9,11,13H2,1H3,(H,26,27,28)(H,24,25,29,32)/t15-/m0/s1
InChIKeyYQGLPDVRIJHVFF-HNNXBMFYSA-N
XLogP2.75
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.75
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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide (CID 127029366) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)Nc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide?
The InChIKey is YQGLPDVRIJHVFF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClN7O3/c1-33-18-6-5-14(10-17(18)23)11-26-19-16(20(32)29-21-24-7-3-8-25-21)12-27-22(28-19)30-9-2-4-15(30)13-31/h3,5-8,10,12,15,31H,2,4,9,11,13H2,1H3,(H,26,27,28)(H,24,25,29,32)/t15-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 2.75, 8 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pyrimidin-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 127029366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).