[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C14H13ClN8O — CID 167941064

IUPAC[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CC[C@H](Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C14H13ClN8O/c15-9-6-17-13(18-7-9)19-10-2-5-22(8-10)12(24)11-20-14-16-3-1-4-23(14)21-11/h1,3-4,6-7,10H,2,5,8H2,(H,17,18,19)/t10-/m0/s1
InChIKeyCMBSYOLKYQQEHX-JTQLQIEISA-N
MW344.77 g/mol
LogP0.89
Rot. Bonds3

About [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 167941064) has the molecular formula C14H13ClN8O and a molecular weight of 344.77 g/mol. Its IUPAC name is [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID167941064
Molecular FormulaC14H13ClN8O
Molecular Weight344.77 g/mol
Exact Mass344.09
IUPAC Name[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CC[C@H](Nc2ncc(Cl)cn2)C1
InChIInChI=1S/C14H13ClN8O/c15-9-6-17-13(18-7-9)19-10-2-5-22(8-10)12(24)11-20-14-16-3-1-4-23(14)21-11/h1,3-4,6-7,10H,2,5,8H2,(H,17,18,19)/t10-/m0/s1
InChIKeyCMBSYOLKYQQEHX-JTQLQIEISA-N
XLogP0.89
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone with MolForge

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Related Compounds

[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-(2,3-dihydro-1H-indol-6-yl)methanone
CID 153162079
1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 75379024
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
CID 166278451
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
CID 153314230
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 125159352
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbaldehyde
CID 175109360
[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46995945
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46987852
N-[1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 68932399

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 167941064) is [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2ncccn2n1)N1CC[C@H](Nc2ncc(Cl)cn2)C1.
What is the InChIKey of [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is CMBSYOLKYQQEHX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13ClN8O/c15-9-6-17-13(18-7-9)19-10-2-5-22(8-10)12(24)11-20-14-16-3-1-4-23(14)21-11/h1,3-4,6-7,10H,2,5,8H2,(H,17,18,19)/t10-/m0/s1.
What are the key properties of [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 344.77 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 167941064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).