1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine

C18H20ClN5 — CID 41106071

IUPAC1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESC[C@@H]1C[C@@H](C)CN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1
InChIInChI=1S/C18H20ClN5/c1-12-6-13(2)10-23(9-12)17-16-8-22-24(18(16)21-11-20-17)15-5-3-4-14(19)7-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyYXHWPDWRDNSDTP-CHWSQXEVSA-N
MW341.85 g/mol
LogP3.95
Rot. Bonds2

About 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine

1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 41106071) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID41106071
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESC[C@@H]1C[C@@H](C)CN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1
InChIInChI=1S/C18H20ClN5/c1-12-6-13(2)10-23(9-12)17-16-8-22-24(18(16)21-11-20-17)15-5-3-4-14(19)7-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyYXHWPDWRDNSDTP-CHWSQXEVSA-N
XLogP3.95
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine with MolForge

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Related Compounds

(2S,6S)-4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 7205606
1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 29105838
4-(3,5-dimethylpiperidin-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 3756032
4-[4-(benzenesulfonyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidine
CID 108784407
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404
methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 108773360
(2R,6R)-4-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 866543
2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]quinoxaline
CID 108776833
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 41106071) is 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine is C[C@@H]1C[C@@H](C)CN(c2ncnc3c2cnn3-c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is YXHWPDWRDNSDTP-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-12-6-13(2)10-23(9-12)17-16-8-22-24(18(16)21-11-20-17)15-5-3-4-14(19)7-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 341.85 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 41106071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).