(3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid

C19H19N5O2 — CID 146106828

IUPAC(3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncnc3c2ncn3-c2ccccc2)C[C@H]1C1CC1
InChIInChI=1S/C19H19N5O2/c25-19(26)15-9-23(8-14(15)12-6-7-12)17-16-18(21-10-20-17)24(11-22-16)13-4-2-1-3-5-13/h1-5,10-12,14-15H,6-9H2,(H,25,26)/t14-,15+/m0/s1
InChIKeyYUECJHRQGDUOPT-LSDHHAIUSA-N
MW349.39 g/mol
LogP2.36
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid (PubChem CID 146106828) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid
PubChem CID146106828
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncnc3c2ncn3-c2ccccc2)C[C@H]1C1CC1
InChIInChI=1S/C19H19N5O2/c25-19(26)15-9-23(8-14(15)12-6-7-12)17-16-18(21-10-20-17)24(11-22-16)13-4-2-1-3-5-13/h1-5,10-12,14-15H,6-9H2,(H,25,26)/t14-,15+/m0/s1
InChIKeyYUECJHRQGDUOPT-LSDHHAIUSA-N
XLogP2.36
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4,6-dimethyl-1,4-diazepan-1-yl)-9-phenylpurine
CID 166243479
(3aR,6aR)-3a-phenyl-5-(9-phenylpurin-6-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 167835561
(3S,4S)-4-cyclopropyl-1-[3-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 86283173
6-[(3R,4R)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 133118952
9-(4-chlorophenyl)-6-piperidin-1-ylpurine
CID 23730289
N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155799453
(3S,4S)-4-cyclopropyl-1-(6-methylpyridazin-3-yl)pyrrolidine-3-carboxylic acid
CID 72858383
1-(9-cyclopropylpurin-6-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106461
2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155977098
(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979198
2-chloro-9-phenyl-6-piperidin-1-ylpurine
CID 53496023
(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70761393

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid (CID 146106828) is (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ncnc3c2ncn3-c2ccccc2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is YUECJHRQGDUOPT-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-19(26)15-9-23(8-14(15)12-6-7-12)17-16-18(21-10-20-17)24(11-22-16)13-4-2-1-3-5-13/h1-5,10-12,14-15H,6-9H2,(H,25,26)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(9-phenylpurin-6-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146106828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).