2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol

C26H30FN9O2 — CID 177269581

IUPAC2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(n2cc(Nc3nccc(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)c(F)n2)CC1
InChIInChI=1S/C26H30FN9O2/c27-24-23(17-36(33-24)20-4-7-34(8-5-20)9-12-37)31-25-28-6-3-22(30-25)18-1-2-21-19(15-18)16-29-26(32-21)35-10-13-38-14-11-35/h1-3,6,15-17,20,37H,4-5,7-14H2,(H,28,30,31)
InChIKeyKASPCTDZBPGIID-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.63
Rot. Bonds7

About 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol

2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol (PubChem CID 177269581) has the molecular formula C26H30FN9O2 and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
PubChem CID177269581
Molecular FormulaC26H30FN9O2
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Name2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(n2cc(Nc3nccc(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)c(F)n2)CC1
InChIInChI=1S/C26H30FN9O2/c27-24-23(17-36(33-24)20-4-7-34(8-5-20)9-12-37)31-25-28-6-3-22(30-25)18-1-2-21-19(15-18)16-29-26(32-21)35-10-13-38-14-11-35/h1-3,6,15-17,20,37H,4-5,7-14H2,(H,28,30,31)
InChIKeyKASPCTDZBPGIID-UHFFFAOYSA-N
XLogP2.63
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[4-[3-fluoro-4-[[5-fluoro-4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
CID 177269607
[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 169265972
2-[3-[4-[[5-fluoro-4-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidin-1-yl]ethanol
CID 169265890
2,3-dimethyl-N-[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-6-amine
CID 169265970
2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90358805
4-(6-methylquinazolin-2-yl)morpholine
CID 146428087
N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-6-morpholin-4-yl-1,5-naphthyridine-4-carboxamide
CID 146599039
2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 69307399
4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
CID 153467257
tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
CID 169265926
4-(2-morpholin-4-yl-4-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71458570
4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[3-(1,3-oxazol-2-yl)propoxy]pyrazol-4-yl]pyrimidin-2-amine
CID 153467192

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol (CID 177269581) is 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol is OCCN1CCC(n2cc(Nc3nccc(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)c(F)n2)CC1.
What is the InChIKey of 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol?
The InChIKey is KASPCTDZBPGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O2/c27-24-23(17-36(33-24)20-4-7-34(8-5-20)9-12-37)31-25-28-6-3-22(30-25)18-1-2-21-19(15-18)16-29-26(32-21)35-10-13-38-14-11-35/h1-3,6,15-17,20,37H,4-5,7-14H2,(H,28,30,31).
What are the key properties of 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol?
2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol has a molecular weight of 519.59 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-[[4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 177269581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).