[4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C24H26N6O — CID 97407148

IUPAC[4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2c3c(NCc4ccccc4)ncnc3n3ccccc23)CC1
InChIInChI=1S/C24H26N6O/c1-28-11-7-12-29(15-14-28)24(31)20-19-10-5-6-13-30(19)23-21(20)22(26-17-27-23)25-16-18-8-3-2-4-9-18/h2-6,8-10,13,17H,7,11-12,14-16H2,1H3,(H,25,26,27)
InChIKeySHGUNGAYACIBTF-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.27
Rot. Bonds4

About [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 97407148) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID97407148
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name[4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2c3c(NCc4ccccc4)ncnc3n3ccccc23)CC1
InChIInChI=1S/C24H26N6O/c1-28-11-7-12-29(15-14-28)24(31)20-19-10-5-6-13-30(19)23-21(20)22(26-17-27-23)25-16-18-8-3-2-4-9-18/h2-6,8-10,13,17H,7,11-12,14-16H2,1H3,(H,25,26,27)
InChIKeySHGUNGAYACIBTF-UHFFFAOYSA-N
XLogP3.27
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 97407148) is [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2c3c(NCc4ccccc4)ncnc3n3ccccc23)CC1.
What is the InChIKey of [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SHGUNGAYACIBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-28-11-7-12-29(15-14-28)24(31)20-19-10-5-6-13-30(19)23-21(20)22(26-17-27-23)25-16-18-8-3-2-4-9-18/h2-6,8-10,13,17H,7,11-12,14-16H2,1H3,(H,25,26,27).
What are the key properties of [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 414.51 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 97407148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).