9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H28ClN7O2 — CID 46843836

IUPAC9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C
InChIInChI=1S/C25H28ClN7O2/c1-30-9-11-33(12-10-30)17-6-8-19(22(14-17)35-4)28-25-27-15-21-23(29-25)31(2)20-13-16(26)5-7-18(20)24(34)32(21)3/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29)
InChIKeyRHSOYHKODVPGTH-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.99
Rot. Bonds4

About 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843836) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843836
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C
InChIInChI=1S/C25H28ClN7O2/c1-30-9-11-33(12-10-30)17-6-8-19(22(14-17)35-4)28-25-27-15-21-23(29-25)31(2)20-13-16(26)5-7-18(20)24(34)32(21)3/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29)
InChIKeyRHSOYHKODVPGTH-UHFFFAOYSA-N
XLogP3.99
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843836) is 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C.
What is the InChIKey of 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is RHSOYHKODVPGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-30-9-11-33(12-10-30)17-6-8-19(22(14-17)35-4)28-25-27-15-21-23(29-25)31(2)20-13-16(26)5-7-18(20)24(34)32(21)3/h5-8,13-15H,9-12H2,1-4H3,(H,27,28,29).
What are the key properties of 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 494.00 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).