naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C32H34N6O — CID 42806386

IUPACnaphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCC(C)c1nc(N2CCCN(C(=O)c3ccc4ccccc4c3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C32H34N6O/c1-3-10-23(2)29-34-30(28-22-33-38(31(28)35-29)27-13-5-4-6-14-27)36-17-9-18-37(20-19-36)32(39)26-16-15-24-11-7-8-12-25(24)21-26/h4-8,11-16,21-23H,3,9-10,17-20H2,1-2H3
InChIKeyKZTHNPZBBQQBOY-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.22
Rot. Bonds6

About naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42806386) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namenaphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42806386
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Namenaphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCCCC(C)c1nc(N2CCCN(C(=O)c3ccc4ccccc4c3)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C32H34N6O/c1-3-10-23(2)29-34-30(28-22-33-38(31(28)35-29)27-13-5-4-6-14-27)36-17-9-18-37(20-19-36)32(39)26-16-15-24-11-7-8-12-25(24)21-26/h4-8,11-16,21-23H,3,9-10,17-20H2,1-2H3
InChIKeyKZTHNPZBBQQBOY-UHFFFAOYSA-N
XLogP6.22
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
(3,5-dimethoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126717
(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 98419133
(3-fluorophenyl)-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93126630
[4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 97478427
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93126692
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 42673993
cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126685
(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98624541
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 93126728
3-cyclopentyl-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 93126687

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 42806386) is naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is CCCC(C)c1nc(N2CCCN(C(=O)c3ccc4ccccc4c3)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KZTHNPZBBQQBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O/c1-3-10-23(2)29-34-30(28-22-33-38(31(28)35-29)27-13-5-4-6-14-27)36-17-9-18-37(20-19-36)32(39)26-16-15-24-11-7-8-12-25(24)21-26/h4-8,11-16,21-23H,3,9-10,17-20H2,1-2H3.
What are the key properties of naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 518.67 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42806386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).