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

C24H30FN7O2 — CID 118708563

IUPACN-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCCc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1
InChIInChI=1S/C24H30FN7O2/c1-2-15-10-18-19(13-27-21(18)26-12-15)22-28-14-20(25)23(31-22)29-16-4-3-5-17(11-16)30-24(33)32-6-8-34-9-7-32/h10,12-14,16-17H,2-9,11H2,1H3,(H,26,27)(H,30,33)(H,28,29,31)/t16-,17+/m0/s1
InChIKeyXDWFPMYDUVZMPZ-DLBZAZTESA-N
MW467.55 g/mol
LogP3.49
Rot. Bonds5

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

N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (PubChem CID 118708563) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
PubChem CID118708563
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC NameN-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
SMILESCCc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1
InChIInChI=1S/C24H30FN7O2/c1-2-15-10-18-19(13-27-21(18)26-12-15)22-28-14-20(25)23(31-22)29-16-4-3-5-17(11-16)30-24(33)32-6-8-34-9-7-32/h10,12-14,16-17H,2-9,11H2,1H3,(H,26,27)(H,30,33)(H,28,29,31)/t16-,17+/m0/s1
InChIKeyXDWFPMYDUVZMPZ-DLBZAZTESA-N
XLogP3.49
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

PF-06447475
CID 72706840
SR7826
CID 45381385
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
1-{4-[7-(2,2-dimethoxyethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 46206784
N-((1R,3S)-3-(5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-4-ylamino)cyclohexyl)pyrrolidine-1-carboxamide
CID 49818717
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 122705784
1-[4-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164620868
(E)-1-[4-[2-hydroxy-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11591595
4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 24875373
N-(2-methyl-4-(2-morpholinoethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416019
1-{4-[4-Morpholin-4-yl-7-(2-oxoethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44545849

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide (CID 118708563) is N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is CCc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
The InChIKey is XDWFPMYDUVZMPZ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-2-15-10-18-19(13-27-21(18)26-12-15)22-28-14-20(25)23(31-22)29-16-4-3-5-17(11-16)30-24(33)32-6-8-34-9-7-32/h10,12-14,16-17H,2-9,11H2,1H3,(H,26,27)(H,30,33)(H,28,29,31)/t16-,17+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide?
N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(5-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide is sourced from PubChem (CID 118708563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).