[4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C26H28N6O3 — CID 42675777

IUPAC[4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCOc1ccc(-n2nc(C)c3c(N4CCCN(C(=O)c5ccco5)CC4)nc(C4CC4)nc32)cc1
InChIInChI=1S/C26H28N6O3/c1-17-22-24(30-12-4-13-31(15-14-30)26(33)21-5-3-16-35-21)27-23(18-6-7-18)28-25(22)32(29-17)19-8-10-20(34-2)11-9-19/h3,5,8-11,16,18H,4,6-7,12-15H2,1-2H3
InChIKeyQLNNWJNDZFAXKV-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.96
Rot. Bonds5

About [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 42675777) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID42675777
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name[4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESCOc1ccc(-n2nc(C)c3c(N4CCCN(C(=O)c5ccco5)CC4)nc(C4CC4)nc32)cc1
InChIInChI=1S/C26H28N6O3/c1-17-22-24(30-12-4-13-31(15-14-30)26(33)21-5-3-16-35-21)27-23(18-6-7-18)28-25(22)32(29-17)19-8-10-20(34-2)11-9-19/h3,5,8-11,16,18H,4,6-7,12-15H2,1-2H3
InChIKeyQLNNWJNDZFAXKV-UHFFFAOYSA-N
XLogP3.96
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42675810
cyclobutyl-[4-(6-cyclopropyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671535
[4-[6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671572
furan-2-yl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673570
[4-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 171334935
cyclobutyl-[4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671520
(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42679146
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 42679144
furan-2-yl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197281
1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2R)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 98391462
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[4-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 35337435

Frequently Asked Questions

What is the IUPAC name of [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 42675777) is [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is COc1ccc(-n2nc(C)c3c(N4CCCN(C(=O)c5ccco5)CC4)nc(C4CC4)nc32)cc1.
What is the InChIKey of [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is QLNNWJNDZFAXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17-22-24(30-12-4-13-31(15-14-30)26(33)21-5-3-16-35-21)27-23(18-6-7-18)28-25(22)32(29-17)19-8-10-20(34-2)11-9-19/h3,5,8-11,16,18H,4,6-7,12-15H2,1-2H3.
What are the key properties of [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 472.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 42675777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).