9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine

C25H22N4 — CID 10595828

IUPAC9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine
SMILESCc1ccc([C@@H](C)n2c3ccccc3c3c(N)nc(-c4ccccc4)nc32)cc1
InChIInChI=1S/C25H22N4/c1-16-12-14-18(15-13-16)17(2)29-21-11-7-6-10-20(21)22-23(26)27-24(28-25(22)29)19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H2,26,27,28)/t17-/m1/s1
InChIKeyUINZDPCTFNJMLD-QGZVFWFLSA-N
MW378.48 g/mol
LogP5.75
Rot. Bonds3

About 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine

9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine (PubChem CID 10595828) has the molecular formula C25H22N4 and a molecular weight of 378.48 g/mol. Its IUPAC name is 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine
PubChem CID10595828
Molecular FormulaC25H22N4
Molecular Weight378.48 g/mol
Exact Mass378.18
IUPAC Name9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine
SMILESCc1ccc([C@@H](C)n2c3ccccc3c3c(N)nc(-c4ccccc4)nc32)cc1
InChIInChI=1S/C25H22N4/c1-16-12-14-18(15-13-16)17(2)29-21-11-7-6-10-20(21)22-23(26)27-24(28-25(22)29)19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H2,26,27,28)/t17-/m1/s1
InChIKeyUINZDPCTFNJMLD-QGZVFWFLSA-N
XLogP5.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine?
The IUPAC name of 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine (CID 10595828) is 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine is Cc1ccc([C@@H](C)n2c3ccccc3c3c(N)nc(-c4ccccc4)nc32)cc1.
What is the InChIKey of 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine?
The InChIKey is UINZDPCTFNJMLD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22N4/c1-16-12-14-18(15-13-16)17(2)29-21-11-7-6-10-20(21)22-23(26)27-24(28-25(22)29)19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H2,26,27,28)/t17-/m1/s1.
What are the key properties of 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine?
9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine has a molecular weight of 378.48 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylpyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 10595828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).