4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C42H41ClF2N14 — CID 157232515

About 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 157232515) has the molecular formula C42H41ClF2N14 and a molecular weight of 815.34 g/mol. Its IUPAC name is 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 157232515
• Molecular Formula: C42H41ClF2N14
• Molecular Weight: 815.34 g/mol
• Exact Mass: 814.33
• IUPAC Name: 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• SMILES: N[C@H]1Cc2ccccc2N(Cc2ccc(F)cc2)C1.Nc1nc(Cl)c2cn[nH]c2n1.Nc1nc(N[C@H]2Cc3ccccc3N(Cc3ccc(F)cc3)C2)c2cn[nH]c2n1
• InChI: InChI=1S/C21H20FN7.C16H17FN2.C5H4ClN5/c22-15-7-5-13(6-8-15)11-29-12-16(9-14-3-1-2-4-18(14)29)25-19-17-10-24-28-20(17)27-21(23)26-19;17-14-7-5-12(6-8-14)10-19-11-15(18)9-13-3-1-2-4-16(13)19;6-3-2-1-8-11-4(2)10-5(7)9-3/h1-8,10,16H,9,11-12H2,(H4,23,24,25,26,27,28);1-8,15H,9-11,18H2;1H,(H3,7,8,9,10,11)/t16-;15-;/m00./s1
• InChIKey: AUGKMXGFBYQELA-SSLCQMJNSA-N
• XLogP: 6.42
• TPSA: 205.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	815.34
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 157232515) is 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is N[C@H]1Cc2ccccc2N(Cc2ccc(F)cc2)C1.Nc1nc(Cl)c2cn[nH]c2n1.Nc1nc(N[C@H]2Cc3ccccc3N(Cc3ccc(F)cc3)C2)c2cn[nH]c2n1.

What is the InChIKey of 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is AUGKMXGFBYQELA-SSLCQMJNSA-N. The full InChI is InChI=1S/C21H20FN7.C16H17FN2.C5H4ClN5/c22-15-7-5-13(6-8-15)11-29-12-16(9-14-3-1-2-4-18(14)29)25-19-17-10-24-28-20(17)27-21(23)26-19;17-14-7-5-12(6-8-14)10-19-11-15(18)9-13-3-1-2-4-16(13)19;6-3-2-1-8-11-4(2)10-5(7)9-3/h1-8,10,16H,9,11-12H2,(H4,23,24,25,26,27,28);1-8,15H,9-11,18H2;1H,(H3,7,8,9,10,11)/t16-;15-;/m00./s1.

What are the key properties of 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 815.34 g/mol, XLogP of 6.42, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1H-pyrazolo[5,4-d]pyrimidin-6-amine;(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-amine;4-N-[(3S)-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 157232515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).