2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine

C25H22N4 — CID 10595829

IUPAC2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine
SMILESC[C@@H](Cc1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIInChI=1S/C25H22N4/c1-17(16-18-10-4-2-5-11-18)29-21-15-9-8-14-20(21)22-23(26)27-24(28-25(22)29)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3,(H2,26,27,28)/t17-/m0/s1
InChIKeyZLDAYRVAIQOCCR-KRWDZBQOSA-N
MW378.48 g/mol
LogP5.64
Rot. Bonds4

About 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine

2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine (PubChem CID 10595829) has the molecular formula C25H22N4 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine
PubChem CID10595829
Molecular FormulaC25H22N4
Molecular Weight378.48 g/mol
Exact Mass378.18
IUPAC Name2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine
SMILESC[C@@H](Cc1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIInChI=1S/C25H22N4/c1-17(16-18-10-4-2-5-11-18)29-21-15-9-8-14-20(21)22-23(26)27-24(28-25(22)29)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3,(H2,26,27,28)/t17-/m0/s1
InChIKeyZLDAYRVAIQOCCR-KRWDZBQOSA-N
XLogP5.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine 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 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine (CID 10595829) is 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine is C[C@@H](Cc1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21.
What is the InChIKey of 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine?
The InChIKey is ZLDAYRVAIQOCCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4/c1-17(16-18-10-4-2-5-11-18)29-21-15-9-8-14-20(21)22-23(26)27-24(28-25(22)29)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3,(H2,26,27,28)/t17-/m0/s1.
What are the key properties of 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine?
2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine has a molecular weight of 378.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[(2S)-1-phenylpropan-2-yl]pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 10595829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).