9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

C23H23N5 — CID 11793475

IUPAC9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESC[C@H](c1ccccc1)n1c2c(c3c(N)nc(-c4cccnc4)nc31)CCCC2
InChIInChI=1S/C23H23N5/c1-15(16-8-3-2-4-9-16)28-19-12-6-5-11-18(19)20-21(24)26-22(27-23(20)28)17-10-7-13-25-14-17/h2-4,7-10,13-15H,5-6,11-12H2,1H3,(H2,24,26,27)/t15-/m1/s1
InChIKeyVVJAQXFZVMHPRV-OAHLLOKOSA-N
MW369.47 g/mol
LogP4.56
Rot. Bonds3

About 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine

9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (PubChem CID 11793475) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
PubChem CID11793475
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
SMILESC[C@H](c1ccccc1)n1c2c(c3c(N)nc(-c4cccnc4)nc31)CCCC2
InChIInChI=1S/C23H23N5/c1-15(16-8-3-2-4-9-16)28-19-12-6-5-11-18(19)20-21(24)26-22(27-23(20)28)17-10-7-13-25-14-17/h2-4,7-10,13-15H,5-6,11-12H2,1H3,(H2,24,26,27)/t15-/m1/s1
InChIKeyVVJAQXFZVMHPRV-OAHLLOKOSA-N
XLogP4.56
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The IUPAC name of 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine (CID 11793475) is 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is C[C@H](c1ccccc1)n1c2c(c3c(N)nc(-c4cccnc4)nc31)CCCC2.
What is the InChIKey of 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
The InChIKey is VVJAQXFZVMHPRV-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N5/c1-15(16-8-3-2-4-9-16)28-19-12-6-5-11-18(19)20-21(24)26-22(27-23(20)28)17-10-7-13-25-14-17/h2-4,7-10,13-15H,5-6,11-12H2,1H3,(H2,24,26,27)/t15-/m1/s1.
What are the key properties of 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine?
9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine has a molecular weight of 369.47 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-phenylethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 11793475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).