9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

C20H21N5O3S — CID 52948145

IUPAC9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCn1cc(C(N)=O)c2c1-c1nc(NCc3ccc(S(C)(=O)=O)cc3)ncc1CC2
InChIInChI=1S/C20H21N5O3S/c1-25-11-16(19(21)26)15-8-5-13-10-23-20(24-17(13)18(15)25)22-9-12-3-6-14(7-4-12)29(2,27)28/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyHTRPJPBYPJZVLQ-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.70
Rot. Bonds5

About 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide

9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (PubChem CID 52948145) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.

Molecular Properties

Compound Name9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
PubChem CID52948145
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCn1cc(C(N)=O)c2c1-c1nc(NCc3ccc(S(C)(=O)=O)cc3)ncc1CC2
InChIInChI=1S/C20H21N5O3S/c1-25-11-16(19(21)26)15-8-5-13-10-23-20(24-17(13)18(15)25)22-9-12-3-6-14(7-4-12)29(2,27)28/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H2,21,26)(H,22,23,24)
InChIKeyHTRPJPBYPJZVLQ-UHFFFAOYSA-N
XLogP1.70
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The IUPAC name of 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide (CID 52948145) is 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide.
What is the SMILES notation for 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The canonical SMILES for 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is Cn1cc(C(N)=O)c2c1-c1nc(NCc3ccc(S(C)(=O)=O)cc3)ncc1CC2.
What is the InChIKey of 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
The InChIKey is HTRPJPBYPJZVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-25-11-16(19(21)26)15-8-5-13-10-23-20(24-17(13)18(15)25)22-9-12-3-6-14(7-4-12)29(2,27)28/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H2,21,26)(H,22,23,24).
What are the key properties of 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide?
9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[(4-methylsulfonylphenyl)methylamino]-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide is sourced from PubChem (CID 52948145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).