2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid

C27H28FN5O3 — CID 145324948

IUPAC2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCCC(C(=O)O)C1Nc1cc(Oc2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C27H28FN5O3/c1-2-7-16-8-6-11-19(27(34)35)24(16)31-22-13-23(36-18-9-4-3-5-10-18)33-26(32-22)21-15-30-25-20(21)12-17(28)14-29-25/h3-5,9-10,12-16,19,24H,2,6-8,11H2,1H3,(H,29,30)(H,34,35)(H,31,32,33)
InChIKeyCTMINYRUOPVBSR-UHFFFAOYSA-N
MW489.55 g/mol
LogP6.03
Rot. Bonds8

About 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid

2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid (PubChem CID 145324948) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid
PubChem CID145324948
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCCC(C(=O)O)C1Nc1cc(Oc2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C27H28FN5O3/c1-2-7-16-8-6-11-19(27(34)35)24(16)31-22-13-23(36-18-9-4-3-5-10-18)33-26(32-22)21-15-30-25-20(21)12-17(28)14-29-25/h3-5,9-10,12-16,19,24H,2,6-8,11H2,1H3,(H,29,30)(H,34,35)(H,31,32,33)
InChIKeyCTMINYRUOPVBSR-UHFFFAOYSA-N
XLogP6.03
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid (CID 145324948) is 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid is CCCC1CCCC(C(=O)O)C1Nc1cc(Oc2ccccc2)nc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid?
The InChIKey is CTMINYRUOPVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-2-7-16-8-6-11-19(27(34)35)24(16)31-22-13-23(36-18-9-4-3-5-10-18)33-26(32-22)21-15-30-25-20(21)12-17(28)14-29-25/h3-5,9-10,12-16,19,24H,2,6-8,11H2,1H3,(H,29,30)(H,34,35)(H,31,32,33).
What are the key properties of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid?
2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid has a molecular weight of 489.55 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenoxypyrimidin-4-yl]amino]-3-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 145324948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).