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

C22H26FN7O2 — CID 118708564

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncccc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C22H26FN7O2/c23-18-13-26-20(17-12-25-19-16(17)5-2-6-24-19)29-21(18)27-14-3-1-4-15(11-14)28-22(31)30-7-9-32-10-8-30/h2,5-6,12-15H,1,3-4,7-11H2,(H,24,25)(H,28,31)(H,26,27,29)/t14-,15+/m0/s1
InChIKeyFKCCSHNTRWLSQJ-LSDHHAIUSA-N
MW439.50 g/mol
LogP2.92
Rot. Bonds4

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

N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (PubChem CID 118708564) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
PubChem CID118708564
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncccc34)ncc2F)C1)N1CCOCC1
InChIInChI=1S/C22H26FN7O2/c23-18-13-26-20(17-12-25-19-16(17)5-2-6-24-19)29-21(18)27-14-3-1-4-15(11-14)28-22(31)30-7-9-32-10-8-30/h2,5-6,12-15H,1,3-4,7-11H2,(H,24,25)(H,28,31)(H,26,27,29)/t14-,15+/m0/s1
InChIKeyFKCCSHNTRWLSQJ-LSDHHAIUSA-N
XLogP2.92
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (CID 118708564) is N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncccc34)ncc2F)C1)N1CCOCC1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is FKCCSHNTRWLSQJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H26FN7O2/c23-18-13-26-20(17-12-25-19-16(17)5-2-6-24-19)29-21(18)27-14-3-1-4-15(11-14)28-22(31)30-7-9-32-10-8-30/h2,5-6,12-15H,1,3-4,7-11H2,(H,24,25)(H,28,31)(H,26,27,29)/t14-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 118708564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).