(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

C15H17FN4O — CID 129480505

IUPAC(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESNc1ccnc(CN2C[C@H](O)C[C@H]2c2cccc(F)c2)n1
InChIInChI=1S/C15H17FN4O/c16-11-3-1-2-10(6-11)13-7-12(21)8-20(13)9-15-18-5-4-14(17)19-15/h1-6,12-13,21H,7-9H2,(H2,17,18,19)/t12-,13+/m1/s1
InChIKeyAVTSXBBKSKOTLO-OLZOCXBDSA-N
MW288.33 g/mol
LogP1.51
Rot. Bonds3

About (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol

(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (PubChem CID 129480505) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
PubChem CID129480505
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
SMILESNc1ccnc(CN2C[C@H](O)C[C@H]2c2cccc(F)c2)n1
InChIInChI=1S/C15H17FN4O/c16-11-3-1-2-10(6-11)13-7-12(21)8-20(13)9-15-18-5-4-14(17)19-15/h1-6,12-13,21H,7-9H2,(H2,17,18,19)/t12-,13+/m1/s1
InChIKeyAVTSXBBKSKOTLO-OLZOCXBDSA-N
XLogP1.51
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393583
1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol;hydrochloride
CID 120905747
(3S,5S)-5-(3-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129480618
(3R,5R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129447084
(3R,5R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480553
(3S,5S)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480760
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762
(3R,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480964
(3S,5S)-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 100711532
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
(3R,5S)-5-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)pyrrolidin-3-ol
CID 129480887
(3S,5S)-5-(3-fluorophenyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 129480693

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol (CID 129480505) is (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is Nc1ccnc(CN2C[C@H](O)C[C@H]2c2cccc(F)c2)n1.
What is the InChIKey of (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
The InChIKey is AVTSXBBKSKOTLO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17FN4O/c16-11-3-1-2-10(6-11)13-7-12(21)8-20(13)9-15-18-5-4-14(17)19-15/h1-6,12-13,21H,7-9H2,(H2,17,18,19)/t12-,13+/m1/s1.
What are the key properties of (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol?
(3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol has a molecular weight of 288.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(4-aminopyrimidin-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129480505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).