[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

C17H21N5O2 — CID 139580375

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc(NCc3cccnc3)nc2)C[C@@H]1CO
InChIInChI=1S/C17H21N5O2/c1-12-9-22(10-15(12)11-23)16(24)14-7-20-17(21-8-14)19-6-13-3-2-4-18-5-13/h2-5,7-8,12,15,23H,6,9-11H2,1H3,(H,19,20,21)/t12-,15+/m0/s1
InChIKeyUTSSAHUVJHVJQO-SWLSCSKDSA-N
MW327.39 g/mol
LogP1.18
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone

[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 139580375) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID139580375
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc(NCc3cccnc3)nc2)C[C@@H]1CO
InChIInChI=1S/C17H21N5O2/c1-12-9-22(10-15(12)11-23)16(24)14-7-20-17(21-8-14)19-6-13-3-2-4-18-5-13/h2-5,7-8,12,15,23H,6,9-11H2,1H3,(H,19,20,21)/t12-,15+/m0/s1
InChIKeyUTSSAHUVJHVJQO-SWLSCSKDSA-N
XLogP1.18
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

US10906888, Example 1
CID 139580302
N-hydroxy-2-[2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162657336
N-hydroxy-2-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162667795
4-(Cyclopentylamino)-N-[3-(2-Oxopyrrolidin-1-Yl)propyl]-2-{[2-(Pyridin-4-Yl)ethyl]amino}pyrimidine-5-Carboxamide
CID 71552535
N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 45488742
N-hydroxy-2-[2-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxamide;hydrochloride
CID 166633067
N-hydroxy-2-[2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]pyrimidine-5-carboxamide;hydrochloride
CID 166633115
6-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-methyl-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 168295503
8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 18919373
N-hydroxy-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 57381424
N-hydroxy-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 57382290
US10023562, Example 26
CID 75204408

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone (CID 139580375) is [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is C[C@H]1CN(C(=O)c2cnc(NCc3cccnc3)nc2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is UTSSAHUVJHVJQO-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-9-22(10-15(12)11-23)16(24)14-7-20-17(21-8-14)19-6-13-3-2-4-18-5-13/h2-5,7-8,12,15,23H,6,9-11H2,1H3,(H,19,20,21)/t12-,15+/m0/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone?
[(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 327.39 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[2-(pyridin-3-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).