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

C30H33FN6O — CID 158135555

IUPAC2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C30H33FN6O/c1-18-19-2-4-21(5-3-19)28(18)35-27-15-26(20-6-8-23(9-7-20)37-10-12-38-13-11-37)34-30(36-27)25-17-33-29-24(25)14-22(31)16-32-29/h6-9,14-19,21,28H,2-5,10-13H2,1H3,(H,32,33)(H,34,35,36)
InChIKeyBWCKPTPCCXABEO-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.90
Rot. Bonds5

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

2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine (PubChem CID 158135555) has the molecular formula C30H33FN6O and a molecular weight of 512.63 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-(4-morpholin-4-ylphenyl)pyrimidin-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-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
PubChem CID158135555
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C30H33FN6O/c1-18-19-2-4-21(5-3-19)28(18)35-27-15-26(20-6-8-23(9-7-20)37-10-12-38-13-11-37)34-30(36-27)25-17-33-29-24(25)14-22(31)16-32-29/h6-9,14-19,21,28H,2-5,10-13H2,1H3,(H,32,33)(H,34,35,36)
InChIKeyBWCKPTPCCXABEO-UHFFFAOYSA-N
XLogP5.90
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
6-(1H-indol-5-yl)-4-morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidine
CID 44520824
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
N-(2-methyl-4-(2-(piperidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416038
1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
Pyrazolo pyrimidine, 5o
CID 44520819
Pyrazolo pyrimidine, 5p
CID 44520820
Pyrazolo pyrimidine, 5q
CID 44520821
Pyrazolo pyrimidine, 5r
CID 44520822
N4-(9-ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-ylpropyl)-pyrimidine-2,4-diamine
CID 51031035
2-(4-(3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)-1H-indol-6-yl)piperidin-1-yl)ethanol
CID 44564995

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-(4-morpholin-4-ylphenyl)pyrimidin-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-(4-morpholin-4-ylphenyl)pyrimidin-4-amine (CID 158135555) is 2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-morpholin-4-ylphenyl)pyrimidin-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-(4-morpholin-4-ylphenyl)pyrimidin-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-(4-morpholin-4-ylphenyl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1cc(-c2ccc(N3CCOCC3)cc2)nc(-c2c[nH]c3ncc(F)cc23)n1.
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-(4-morpholin-4-ylphenyl)pyrimidin-4-amine?
The InChIKey is BWCKPTPCCXABEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O/c1-18-19-2-4-21(5-3-19)28(18)35-27-15-26(20-6-8-23(9-7-20)37-10-12-38-13-11-37)34-30(36-27)25-17-33-29-24(25)14-22(31)16-32-29/h6-9,14-19,21,28H,2-5,10-13H2,1H3,(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-(4-morpholin-4-ylphenyl)pyrimidin-4-amine?
2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine has a molecular weight of 512.63 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-morpholin-4-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 158135555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).