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

C24H20N4 — CID 14948736

IUPAC2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine
SMILESC[C@@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIInChI=1S/C24H20N4/c1-16(17-10-4-2-5-11-17)28-20-15-9-8-14-19(20)21-22(25)26-23(27-24(21)28)18-12-6-3-7-13-18/h2-16H,1H3,(H2,25,26,27)/t16-/m0/s1
InChIKeyVBCKEAQWAHLODG-INIZCTEOSA-N
MW364.45 g/mol
LogP5.44
Rot. Bonds3

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

2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine (PubChem CID 14948736) has the molecular formula C24H20N4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine
PubChem CID14948736
Molecular FormulaC24H20N4
Molecular Weight364.45 g/mol
Exact Mass364.17
IUPAC Name2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine
SMILESC[C@@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIInChI=1S/C24H20N4/c1-16(17-10-4-2-5-11-17)28-20-15-9-8-14-19(20)21-22(25)26-23(27-24(21)28)18-12-6-3-7-13-18/h2-16H,1H3,(H2,25,26,27)/t16-/m0/s1
InChIKeyVBCKEAQWAHLODG-INIZCTEOSA-N
XLogP5.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine (CID 14948736) is 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine is C[C@@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21.
What is the InChIKey of 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine?
The InChIKey is VBCKEAQWAHLODG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20N4/c1-16(17-10-4-2-5-11-17)28-20-15-9-8-14-19(20)21-22(25)26-23(27-24(21)28)18-12-6-3-7-13-18/h2-16H,1H3,(H2,25,26,27)/t16-/m0/s1.
What are the key properties of 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine?
2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine has a molecular weight of 364.45 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[(1S)-1-phenylethyl]pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 14948736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).