2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine

C30H28FN5 — CID 158151599

IUPAC2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C30H28FN5/c1-17-18-7-9-20(10-8-18)27(17)35-29-24-13-21(19-5-3-2-4-6-19)11-12-26(24)34-30(36-29)25-16-33-28-23(25)14-22(31)15-32-28/h2-6,11-18,20,27H,7-10H2,1H3,(H,32,33)(H,34,35,36)
InChIKeyUNIGDVHQAQRGFR-UHFFFAOYSA-N
MW477.59 g/mol
LogP7.22
Rot. Bonds4

About 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine (PubChem CID 158151599) has the molecular formula C30H28FN5 and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine.

Molecular Properties

Compound Name2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine
PubChem CID158151599
Molecular FormulaC30H28FN5
Molecular Weight477.59 g/mol
Exact Mass477.23
IUPAC Name2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C30H28FN5/c1-17-18-7-9-20(10-8-18)27(17)35-29-24-13-21(19-5-3-2-4-6-19)11-12-26(24)34-30(36-29)25-16-33-28-23(25)14-22(31)15-32-28/h2-6,11-18,20,27H,7-10H2,1H3,(H,32,33)(H,34,35,36)
InChIKeyUNIGDVHQAQRGFR-UHFFFAOYSA-N
XLogP7.22
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine with MolForge

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Related Compounds

6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine
CID 159060044
3-[[7-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228640
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-phenylpyrrolo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228926
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 158135556
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228669
3-[[8-carbamoyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228764
3-[[6-(4-cyanophenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228668
2-(5-fluoro-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylpyrimidin-4-amine
CID 157189486
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 118728822
2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine
CID 158290075
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide
CID 167449447
3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine?
The IUPAC name of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine (CID 158151599) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine.
What is the SMILES notation for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine?
The canonical SMILES for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine?
The InChIKey is UNIGDVHQAQRGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5/c1-17-18-7-9-20(10-8-18)27(17)35-29-24-13-21(19-5-3-2-4-6-19)11-12-26(24)34-30(36-29)25-16-33-28-23(25)14-22(31)15-32-28/h2-6,11-18,20,27H,7-10H2,1H3,(H,32,33)(H,34,35,36).
What are the key properties of 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine?
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine has a molecular weight of 477.59 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-phenylquinazolin-4-amine is sourced from PubChem (CID 158151599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).