N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide

C26H28N6O — CID 118239949

IUPACN-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide
SMILESCc1cc2cccc(C(=O)Nc3nc4c(c(NCc5ccccc5)n3)N(C)CCCC4)n2c1
InChIInChI=1S/C26H28N6O/c1-18-15-20-11-8-13-22(32(20)17-18)25(33)30-26-28-21-12-6-7-14-31(2)23(21)24(29-26)27-16-19-9-4-3-5-10-19/h3-5,8-11,13,15,17H,6-7,12,14,16H2,1-2H3,(H2,27,28,29,30,33)
InChIKeyAZHXCCRAHYYKHI-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.67
Rot. Bonds5

About N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide

N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide (PubChem CID 118239949) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide
PubChem CID118239949
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC NameN-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide
SMILESCc1cc2cccc(C(=O)Nc3nc4c(c(NCc5ccccc5)n3)N(C)CCCC4)n2c1
InChIInChI=1S/C26H28N6O/c1-18-15-20-11-8-13-22(32(20)17-18)25(33)30-26-28-21-12-6-7-14-31(2)23(21)24(29-26)27-16-19-9-4-3-5-10-19/h3-5,8-11,13,15,17H,6-7,12,14,16H2,1-2H3,(H2,27,28,29,30,33)
InChIKeyAZHXCCRAHYYKHI-UHFFFAOYSA-N
XLogP4.67
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide?
The IUPAC name of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide (CID 118239949) is N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide is Cc1cc2cccc(C(=O)Nc3nc4c(c(NCc5ccccc5)n3)N(C)CCCC4)n2c1.
What is the InChIKey of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide?
The InChIKey is AZHXCCRAHYYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18-15-20-11-8-13-22(32(20)17-18)25(33)30-26-28-21-12-6-7-14-31(2)23(21)24(29-26)27-16-19-9-4-3-5-10-19/h3-5,8-11,13,15,17H,6-7,12,14,16H2,1-2H3,(H2,27,28,29,30,33).
What are the key properties of N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide?
N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methylindolizine-5-carboxamide is sourced from PubChem (CID 118239949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).