2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one

C27H32N6O2 — CID 143213935

IUPAC2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCCN1CCC(CNC(O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)C1
InChIInChI=1S/C27H32N6O2/c1-3-33-13-12-18(17-33)15-28-26(35)19-8-10-21(11-9-19)30-27-29-16-20-14-24(34)32(2)23-7-5-4-6-22(23)25(20)31-27/h4-11,16,18,26,28,35H,3,12-15,17H2,1-2H3,(H,29,30,31)
InChIKeyGWWKQQRJBHQXCC-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one

2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 143213935) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
PubChem CID143213935
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
SMILESCCN1CCC(CNC(O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)C1
InChIInChI=1S/C27H32N6O2/c1-3-33-13-12-18(17-33)15-28-26(35)19-8-10-21(11-9-19)30-27-29-16-20-14-24(34)32(2)23-7-5-4-6-22(23)25(20)31-27/h4-11,16,18,26,28,35H,3,12-15,17H2,1-2H3,(H,29,30,31)
InChIKeyGWWKQQRJBHQXCC-UHFFFAOYSA-N
XLogP3.33
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
CID 59851102
7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851148
7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851682
2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 148585912
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide
CID 59851367
N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59852070
N-[4-(dimethylamino)phenyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851947
N-ethyl-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 59851323
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851483
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851510
[2-hydroxy-5-[[7-methyl-6-oxo-10-(3-pyrrolidin-1-ylpropyl)-5H-pyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]oxidanium
CID 143213987
N-methyl-N-(1-methylpyrrolidin-3-yl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one (CID 143213935) is 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one is CCN1CCC(CNC(O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)C1.
What is the InChIKey of 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is GWWKQQRJBHQXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-33-13-12-18(17-33)15-28-26(35)19-8-10-21(11-9-19)30-27-29-16-20-14-24(34)32(2)23-7-5-4-6-22(23)25(20)31-27/h4-11,16,18,26,28,35H,3,12-15,17H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?
2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 472.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-ethylpyrrolidin-3-yl)methylamino]-hydroxymethyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 143213935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).