5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C26H34N8O2 — CID 25123353

IUPAC5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCc1cc(=O)n(-c2ccc(Nc3ncc4c(n3)N(C3CCCN(C)C3)CC(C)(C)C(=O)N4C)cc2)[nH]1
InChIInChI=1S/C26H34N8O2/c1-17-13-22(35)34(30-17)19-10-8-18(9-11-19)28-25-27-14-21-23(29-25)33(20-7-6-12-31(4)15-20)16-26(2,3)24(36)32(21)5/h8-11,13-14,20,30H,6-7,12,15-16H2,1-5H3,(H,27,28,29)
InChIKeyRPQVTJXISBQHFQ-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.91
Rot. Bonds4

About 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one

5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 25123353) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID25123353
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCc1cc(=O)n(-c2ccc(Nc3ncc4c(n3)N(C3CCCN(C)C3)CC(C)(C)C(=O)N4C)cc2)[nH]1
InChIInChI=1S/C26H34N8O2/c1-17-13-22(35)34(30-17)19-10-8-18(9-11-19)28-25-27-14-21-23(29-25)33(20-7-6-12-31(4)15-20)16-26(2,3)24(36)32(21)5/h8-11,13-14,20,30H,6-7,12,15-16H2,1-5H3,(H,27,28,29)
InChIKeyRPQVTJXISBQHFQ-UHFFFAOYSA-N
XLogP2.91
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 25123353) is 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one is Cc1cc(=O)n(-c2ccc(Nc3ncc4c(n3)N(C3CCCN(C)C3)CC(C)(C)C(=O)N4C)cc2)[nH]1.
What is the InChIKey of 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is RPQVTJXISBQHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-17-13-22(35)34(30-17)19-10-8-18(9-11-19)28-25-27-14-21-23(29-25)33(20-7-6-12-31(4)15-20)16-26(2,3)24(36)32(21)5/h8-11,13-14,20,30H,6-7,12,15-16H2,1-5H3,(H,27,28,29).
What are the key properties of 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 490.61 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 25123353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).