6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

About 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 145396090) has the molecular formula C28H35N9O and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name	6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID	145396090
Molecular Formula	C28H35N9O
Molecular Weight	513.65 g/mol
Exact Mass	513.30
IUPAC Name	6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILES	CCNc1ncc2c(n1)N(C)CCN(c1cccc(N(N)/C=C(\N)CN3CCc4ccccc4C3)c1)C2=O
InChI	InChI=1S/C28H35N9O/c1-3-31-28-32-16-25-26(33-28)34(2)13-14-36(27(25)38)23-9-6-10-24(15-23)37(30)19-22(29)18-35-12-11-20-7-4-5-8-21(20)17-35/h4-10,15-16,19H,3,11-14,17-18,29-30H2,1-2H3,(H,31,32,33)/b22-19-
InChIKey	ODTNTPCETUGHCK-QOCHGBHMSA-N
XLogP	2.54
TPSA	119.88 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The IUPAC name of 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 145396090) is 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

What is the SMILES notation for 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The canonical SMILES for 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CCNc1ncc2c(n1)N(C)CCN(c1cccc(N(N)/C=C(\N)CN3CCc4ccccc4C3)c1)C2=O.

What is the InChIKey of 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

The InChIKey is ODTNTPCETUGHCK-QOCHGBHMSA-N. The full InChI is InChI=1S/C28H35N9O/c1-3-31-28-32-16-25-26(33-28)34(2)13-14-36(27(25)38)23-9-6-10-24(15-23)37(30)19-22(29)18-35-12-11-20-7-4-5-8-21(20)17-35/h4-10,15-16,19H,3,11-14,17-18,29-30H2,1-2H3,(H,31,32,33)/b22-19-.

What are the key properties of 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?

6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 513.65 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[amino-[(Z)-2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]amino]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 145396090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).