3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide

C24H24N6O — CID 118240434

IUPAC3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide
SMILESCc1cc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3ccccc3)n1)N(C)CC2
InChIInChI=1S/C24H24N6O/c1-15-13-19-17(22(25)31)9-6-11-30(19)20(15)24-27-18-10-12-29(2)21(18)23(28-24)26-14-16-7-4-3-5-8-16/h3-9,11,13H,10,12,14H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyAWBJXNOMDKREBU-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.41
Rot. Bonds5

About 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide

3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide (PubChem CID 118240434) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide
PubChem CID118240434
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide
SMILESCc1cc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3ccccc3)n1)N(C)CC2
InChIInChI=1S/C24H24N6O/c1-15-13-19-17(22(25)31)9-6-11-30(19)20(15)24-27-18-10-12-29(2)21(18)23(28-24)26-14-16-7-4-3-5-8-16/h3-9,11,13H,10,12,14H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyAWBJXNOMDKREBU-UHFFFAOYSA-N
XLogP3.41
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(benzylamino)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118239914
1-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 118239918
[3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206208
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755592
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685183
3-[4-(benzylamino)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240095
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240345
3-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240097
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500
3-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240659
2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240033
3-[4-[(3-fluorophenyl)methylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240215

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide (CID 118240434) is 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide is Cc1cc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3ccccc3)n1)N(C)CC2.
What is the InChIKey of 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide?
The InChIKey is AWBJXNOMDKREBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-15-13-19-17(22(25)31)9-6-11-30(19)20(15)24-27-18-10-12-29(2)21(18)23(28-24)26-14-16-7-4-3-5-8-16/h3-9,11,13H,10,12,14H2,1-2H3,(H2,25,31)(H,26,27,28).
What are the key properties of 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide?
3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide is sourced from PubChem (CID 118240434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).