4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine

C23H23ClN6 — CID 8550271

IUPAC4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESClc1cccc(Nc2nc(N3CCCCCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C23H23ClN6/c24-17-9-8-10-18(15-17)26-23-27-21(29-13-6-1-2-7-14-29)20-16-25-30(22(20)28-23)19-11-4-3-5-12-19/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,26,27,28)
InChIKeyIUOSZZWXJQGKAK-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.59
Rot. Bonds4

About 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine

4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 8550271) has the molecular formula C23H23ClN6 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID8550271
Molecular FormulaC23H23ClN6
Molecular Weight418.93 g/mol
Exact Mass418.17
IUPAC Name4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESClc1cccc(Nc2nc(N3CCCCCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C23H23ClN6/c24-17-9-8-10-18(15-17)26-23-27-21(29-13-6-1-2-7-14-29)20-16-25-30(22(20)28-23)19-11-4-3-5-12-19/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,26,27,28)
InChIKeyIUOSZZWXJQGKAK-UHFFFAOYSA-N
XLogP5.59
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-phenyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 7162562
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017200
4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148410
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017203
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017188
N-(3-chloro-4-methoxyphenyl)-1-methyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 8547962
6-(azepan-1-yl)-1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 661092
1-(4-methylphenyl)-N-(4-methylpiperazin-1-yl)-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 71687844
2-N-(3-chlorophenyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80736345
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine (CID 8550271) is 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine is Clc1cccc(Nc2nc(N3CCCCCC3)c3cnn(-c4ccccc4)c3n2)c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is IUOSZZWXJQGKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6/c24-17-9-8-10-18(15-17)26-23-27-21(29-13-6-1-2-7-14-29)20-16-25-30(22(20)28-23)19-11-4-3-5-12-19/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,26,27,28).
What are the key properties of 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine?
4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 418.93 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 8550271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).