2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide

C23H21N5O — CID 69158957

IUPAC2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide
SMILESNC(=O)c1ccccc1-c1cccc(-c2c3n(c4ncnc(N)c24)CCCC3)c1
InChIInChI=1S/C23H21N5O/c24-21-20-19(18-10-3-4-11-28(18)23(20)27-13-26-21)15-7-5-6-14(12-15)16-8-1-2-9-17(16)22(25)29/h1-2,5-9,12-13H,3-4,10-11H2,(H2,25,29)(H2,24,26,27)
InChIKeyKTRVTNGNDQONPI-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.78
Rot. Bonds3

About 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide

2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide (PubChem CID 69158957) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide
PubChem CID69158957
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide
SMILESNC(=O)c1ccccc1-c1cccc(-c2c3n(c4ncnc(N)c24)CCCC3)c1
InChIInChI=1S/C23H21N5O/c24-21-20-19(18-10-3-4-11-28(18)23(20)27-13-26-21)15-7-5-6-14(12-15)16-8-1-2-9-17(16)22(25)29/h1-2,5-9,12-13H,3-4,10-11H2,(H2,25,29)(H2,24,26,27)
InChIKeyKTRVTNGNDQONPI-UHFFFAOYSA-N
XLogP3.78
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide?
The IUPAC name of 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide (CID 69158957) is 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide?
The canonical SMILES for 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide is NC(=O)c1ccccc1-c1cccc(-c2c3n(c4ncnc(N)c24)CCCC3)c1.
What is the InChIKey of 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide?
The InChIKey is KTRVTNGNDQONPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c24-21-20-19(18-10-3-4-11-28(18)23(20)27-13-26-21)15-7-5-6-14(12-15)16-8-1-2-9-17(16)22(25)29/h1-2,5-9,12-13H,3-4,10-11H2,(H2,25,29)(H2,24,26,27).
What are the key properties of 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide?
2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide has a molecular weight of 383.46 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide is sourced from PubChem (CID 69158957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).