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

C27H35N7O — CID 52949506

IUPACN,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2
InChIInChI=1S/C27H35N7O/c1-27(2)14-19-15-29-26(31-23(19)24-22(27)21(17-33(24)5)25(35)28-3)30-20-8-6-7-18(13-20)16-34-11-9-32(4)10-12-34/h6-8,13,15,17H,9-12,14,16H2,1-5H3,(H,28,35)(H,29,30,31)
InChIKeyISCPEDZQFVQCAM-UHFFFAOYSA-N
MW473.63 g/mol
LogP3.17
Rot. Bonds5

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

N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide (PubChem CID 52949506) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide
PubChem CID52949506
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC NameN,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide
SMILESCNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2
InChIInChI=1S/C27H35N7O/c1-27(2)14-19-15-29-26(31-23(19)24-22(27)21(17-33(24)5)25(35)28-3)30-20-8-6-7-18(13-20)16-34-11-9-32(4)10-12-34/h6-8,13,15,17H,9-12,14,16H2,1-5H3,(H,28,35)(H,29,30,31)
InChIKeyISCPEDZQFVQCAM-UHFFFAOYSA-N
XLogP3.17
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide?
The IUPAC name of N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide (CID 52949506) is N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide.
What is the SMILES notation for N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide?
The canonical SMILES for N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide is CNC(=O)c1cn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2.
What is the InChIKey of N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide?
The InChIKey is ISCPEDZQFVQCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O/c1-27(2)14-19-15-29-26(31-23(19)24-22(27)21(17-33(24)5)25(35)28-3)30-20-8-6-7-18(13-20)16-34-11-9-32(4)10-12-34/h6-8,13,15,17H,9-12,14,16H2,1-5H3,(H,28,35)(H,29,30,31).
What are the key properties of N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide?
N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,6,6,9-tetramethyl-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-5H-pyrrolo[3,2-h]quinazoline-7-carboxamide is sourced from PubChem (CID 52949506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).