1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea

C23H27F2N7O2 — CID 118708558

IUPAC1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIInChI=1S/C23H27F2N7O2/c24-13-8-17-18(11-27-20(17)26-10-13)21-28-12-19(25)22(32-21)29-15-2-1-3-16(9-15)31-23(33)30-14-4-6-34-7-5-14/h8,10-12,14-16H,1-7,9H2,(H,26,27)(H,28,29,32)(H2,30,31,33)/t15-,16+/m0/s1
InChIKeyUWHKTXUSXLEHOS-JKSUJKDBSA-N
MW471.51 g/mol
LogP3.50
Rot. Bonds5

About 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea

1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea (PubChem CID 118708558) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea
PubChem CID118708558
Molecular FormulaC23H27F2N7O2
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea
SMILESO=C(NC1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIInChI=1S/C23H27F2N7O2/c24-13-8-17-18(11-27-20(17)26-10-13)21-28-12-19(25)22(32-21)29-15-2-1-3-16(9-15)31-23(33)30-14-4-6-34-7-5-14/h8,10-12,14-16H,1-7,9H2,(H,26,27)(H,28,29,32)(H2,30,31,33)/t15-,16+/m0/s1
InChIKeyUWHKTXUSXLEHOS-JKSUJKDBSA-N
XLogP3.50
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea (CID 118708558) is 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea is O=C(NC1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1.
What is the InChIKey of 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea?
The InChIKey is UWHKTXUSXLEHOS-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c24-13-8-17-18(11-27-20(17)26-10-13)21-28-12-19(25)22(32-21)29-15-2-1-3-16(9-15)31-23(33)30-14-4-6-34-7-5-14/h8,10-12,14-16H,1-7,9H2,(H,26,27)(H,28,29,32)(H2,30,31,33)/t15-,16+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea?
1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea has a molecular weight of 471.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 118708558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).