9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one

C34H47N9O2 — CID 66714640

IUPAC9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CNc2ncncc21.Cc1ccc(C(C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1
InChIInChI=1S/C24H33N5O.C10H14N4O/c1-16-10-12-18(13-11-16)17(2)26-23-25-14-20-21(27-23)29(19-8-6-7-9-19)15-24(3,4)22(30)28(20)5;1-10(2)5-12-8-7(4-11-6-13-8)14(3)9(10)15/h10-14,17,19H,6-9,15H2,1-5H3,(H,25,26,27);4,6H,5H2,1-3H3,(H,11,12,13)
InChIKeyGHTSNLCAZZGCFM-UHFFFAOYSA-N
MW613.81 g/mol
LogP5.60
Rot. Bonds4

About 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 66714640) has the molecular formula C34H47N9O2 and a molecular weight of 613.81 g/mol. Its IUPAC name is 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID66714640
Molecular FormulaC34H47N9O2
Molecular Weight613.81 g/mol
Exact Mass613.39
IUPAC Name9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CNc2ncncc21.Cc1ccc(C(C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1
InChIInChI=1S/C24H33N5O.C10H14N4O/c1-16-10-12-18(13-11-16)17(2)26-23-25-14-20-21(27-23)29(19-8-6-7-9-19)15-24(3,4)22(30)28(20)5;1-10(2)5-12-8-7(4-11-6-13-8)14(3)9(10)15/h10-14,17,19H,6-9,15H2,1-5H3,(H,25,26,27);4,6H,5H2,1-3H3,(H,11,12,13)
InChIKeyGHTSNLCAZZGCFM-UHFFFAOYSA-N
XLogP5.60
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one (CID 66714640) is 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)C(C)(C)CNc2ncncc21.Cc1ccc(C(C)Nc2ncc3c(n2)N(C2CCCC2)CC(C)(C)C(=O)N3C)cc1.
What is the InChIKey of 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is GHTSNLCAZZGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.C10H14N4O/c1-16-10-12-18(13-11-16)17(2)26-23-25-14-20-21(27-23)29(19-8-6-7-9-19)15-24(3,4)22(30)28(20)5;1-10(2)5-12-8-7(4-11-6-13-8)14(3)9(10)15/h10-14,17,19H,6-9,15H2,1-5H3,(H,25,26,27);4,6H,5H2,1-3H3,(H,11,12,13).
What are the key properties of 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 613.81 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-5,7,7-trimethyl-2-[1-(4-methylphenyl)ethylamino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one;5,7,7-trimethyl-8,9-dihydropyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 66714640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).