[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone

C27H30N6O — CID 42679094

IUPAC[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(c3nc(C)nc4c3c(C)nn4-c3ccccc3C)CC2)cc1
InChIInChI=1S/C27H30N6O/c1-18-10-12-22(13-11-18)27(34)32-15-7-14-31(16-17-32)25-24-20(3)30-33(26(24)29-21(4)28-25)23-9-6-5-8-19(23)2/h5-6,8-13H,7,14-17H2,1-4H3
InChIKeyDHBCLMQSYMGXGV-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.40
Rot. Bonds3

About [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone

[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone (PubChem CID 42679094) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
PubChem CID42679094
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(c3nc(C)nc4c3c(C)nn4-c3ccccc3C)CC2)cc1
InChIInChI=1S/C27H30N6O/c1-18-10-12-22(13-11-18)27(34)32-15-7-14-31(16-17-32)25-24-20(3)30-33(26(24)29-21(4)28-25)23-9-6-5-8-19(23)2/h5-6,8-13H,7,14-17H2,1-4H3
InChIKeyDHBCLMQSYMGXGV-UHFFFAOYSA-N
XLogP4.40
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone (CID 42679094) is [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCN(c3nc(C)nc4c3c(C)nn4-c3ccccc3C)CC2)cc1.
What is the InChIKey of [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone?
The InChIKey is DHBCLMQSYMGXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-18-10-12-22(13-11-18)27(34)32-15-7-14-31(16-17-32)25-24-20(3)30-33(26(24)29-21(4)28-25)23-9-6-5-8-19(23)2/h5-6,8-13H,7,14-17H2,1-4H3.
What are the key properties of [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone?
[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone has a molecular weight of 454.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 42679094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).