5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine

C27H29N5 — CID 154655020

IUPAC5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine
SMILESC=C(Nc1cncc(-c2ccc(N)c(Cc3cc4cnccc4[nH]3)c2)c1)C1CCCCC1
InChIInChI=1S/C27H29N5/c1-18(19-5-3-2-4-6-19)31-25-13-22(15-30-17-25)20-7-8-26(28)21(11-20)12-24-14-23-16-29-10-9-27(23)32-24/h7-11,13-17,19,31-32H,1-6,12,28H2
InChIKeyPEQCPINVPSPMBS-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.30
Rot. Bonds6

About 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine

5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine (PubChem CID 154655020) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine.

Molecular Properties

Compound Name5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine
PubChem CID154655020
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine
SMILESC=C(Nc1cncc(-c2ccc(N)c(Cc3cc4cnccc4[nH]3)c2)c1)C1CCCCC1
InChIInChI=1S/C27H29N5/c1-18(19-5-3-2-4-6-19)31-25-13-22(15-30-17-25)20-7-8-26(28)21(11-20)12-24-14-23-16-29-10-9-27(23)32-24/h7-11,13-17,19,31-32H,1-6,12,28H2
InChIKeyPEQCPINVPSPMBS-UHFFFAOYSA-N
XLogP6.30
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopentylethenyl)-5-[3-[1-(3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-4-(methylamino)phenyl]pyridin-3-amine
CID 145308674
N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
CID 145036103
5-[4-amino-3-[(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)methyl]phenyl]-N-(3-methylbut-1-en-2-yl)pyridin-3-amine
CID 154655056
N-(1-cyclopentylethenyl)-5-[3-(4-pyridin-4-yl-1H-indol-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 145248245
N-(1-cyclohexylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145248373
N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 145308121
acetylene;6-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-5-fluoro-4-[[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]pyridin-3-amine
CID 145035632
N-(1-cyclohexylethenyl)-5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137088659
N-(1-cyclopentylethenyl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137087237
cyclohexyl-[[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]methanol
CID 137281395
N-(1-cyclopentylethenyl)-5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137088660
N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145249874

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine?
The IUPAC name of 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine (CID 154655020) is 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine.
What is the SMILES notation for 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine?
The canonical SMILES for 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine is C=C(Nc1cncc(-c2ccc(N)c(Cc3cc4cnccc4[nH]3)c2)c1)C1CCCCC1.
What is the InChIKey of 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine?
The InChIKey is PEQCPINVPSPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-18(19-5-3-2-4-6-19)31-25-13-22(15-30-17-25)20-7-8-26(28)21(11-20)12-24-14-23-16-29-10-9-27(23)32-24/h7-11,13-17,19,31-32H,1-6,12,28H2.
What are the key properties of 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine?
5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine has a molecular weight of 423.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)phenyl]-N-(1-cyclohexylethenyl)pyridin-3-amine is sourced from PubChem (CID 154655020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).