(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

C15H18ClN5O — CID 135099469

IUPAC(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1nc(N)nc(N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c1Cl
InChIInChI=1S/C15H18ClN5O/c1-9-13(16)14(20-15(17)19-9)21-7-10(12(22)8-21)6-11-4-2-3-5-18-11/h2-5,10,12,22H,6-8H2,1H3,(H2,17,19,20)/t10-,12-/m1/s1
InChIKeyPAWPSCXDOFAQHL-ZYHUDNBSSA-N
MW319.80 g/mol
LogP1.46
Rot. Bonds3

About (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 135099469) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID135099469
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1nc(N)nc(N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c1Cl
InChIInChI=1S/C15H18ClN5O/c1-9-13(16)14(20-15(17)19-9)21-7-10(12(22)8-21)6-11-4-2-3-5-18-11/h2-5,10,12,22H,6-8H2,1H3,(H2,17,19,20)/t10-,12-/m1/s1
InChIKeyPAWPSCXDOFAQHL-ZYHUDNBSSA-N
XLogP1.46
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 166621288
(3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 135114068
6-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-2-carboxamide
CID 135106188
(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135103697
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
2-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135120865
(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134706285
1-ethyl-3-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110540631
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 134703358
(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699950
2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155503636

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (CID 135099469) is (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is Cc1nc(N)nc(N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c1Cl.
What is the InChIKey of (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is PAWPSCXDOFAQHL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-9-13(16)14(20-15(17)19-9)21-7-10(12(22)8-21)6-11-4-2-3-5-18-11/h2-5,10,12,22H,6-8H2,1H3,(H2,17,19,20)/t10-,12-/m1/s1.
What are the key properties of (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 319.80 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135099469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).