9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

C23H27N7O — CID 52949335

IUPAC9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCN1CCN(c2cccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
InChIInChI=1S/C23H27N7O/c1-28-8-10-30(11-9-28)17-5-3-4-16(12-17)26-23-25-13-15-6-7-18-19(22(24)31)14-29(2)21(18)20(15)27-23/h3-5,12-14H,6-11H2,1-2H3,(H2,24,31)(H,25,26,27)
InChIKeyLXPGTNVSVSANEJ-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.17
Rot. Bonds4

About 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (PubChem CID 52949335) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.

Molecular Properties

Compound Name9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
PubChem CID52949335
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCN1CCN(c2cccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
InChIInChI=1S/C23H27N7O/c1-28-8-10-30(11-9-28)17-5-3-4-16(12-17)26-23-25-13-15-6-7-18-19(22(24)31)14-29(2)21(18)20(15)27-23/h3-5,12-14H,6-11H2,1-2H3,(H2,24,31)(H,25,26,27)
InChIKeyLXPGTNVSVSANEJ-UHFFFAOYSA-N
XLogP2.17
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The IUPAC name of 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (CID 52949335) is 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.
What is the SMILES notation for 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The canonical SMILES for 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is CN1CCN(c2cccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1.
What is the InChIKey of 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The InChIKey is LXPGTNVSVSANEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-28-8-10-30(11-9-28)17-5-3-4-16(12-17)26-23-25-13-15-6-7-18-19(22(24)31)14-29(2)21(18)20(15)27-23/h3-5,12-14H,6-11H2,1-2H3,(H2,24,31)(H,25,26,27).
What are the key properties of 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[3-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is sourced from PubChem (CID 52949335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).