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

C26H29F2N9O2 — CID 177269607

IUPAC2-[4-[3-fluoro-4-[[5-fluoro-4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)c(F)n2)CC1
InChIInChI=1S/C26H29F2N9O2/c27-20-15-29-25(31-22-16-37(34-24(22)28)19-3-5-35(6-4-19)7-10-38)33-23(20)17-1-2-21-18(13-17)14-30-26(32-21)36-8-11-39-12-9-36/h1-2,13-16,19,38H,3-12H2,(H,29,31,33)
InChIKeyWTTAKQUJUZYAAW-UHFFFAOYSA-N
MW537.58 g/mol
LogP2.77
Rot. Bonds7

About 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

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 (PubChem CID 177269607) has the molecular formula C26H29F2N9O2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-[[5-fluoro-4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
PubChem CID177269607
Molecular FormulaC26H29F2N9O2
Molecular Weight537.58 g/mol
Exact Mass537.24
IUPAC Name2-[4-[3-fluoro-4-[[5-fluoro-4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)c(F)n2)CC1
InChIInChI=1S/C26H29F2N9O2/c27-20-15-29-25(31-22-16-37(34-24(22)28)19-3-5-35(6-4-19)7-10-38)33-23(20)17-1-2-21-18(13-17)14-30-26(32-21)36-8-11-39-12-9-36/h1-2,13-16,19,38H,3-12H2,(H,29,31,33)
InChIKeyWTTAKQUJUZYAAW-UHFFFAOYSA-N
XLogP2.77
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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
1-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperidin-4-ol
CID 169265951
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966
1-cyclopentyl-5-[5-fluoro-2-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one
CID 175582353
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
5-ethyl-4-(2-fluoro-4-pyridinyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203641
4-(6-methylquinazolin-2-yl)morpholine
CID 146428087
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N,5-difluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 172590955
4-[3-[[2-[[3-fluoro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270527
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCN1CCC(n2cc(Nc3ncc(F)c(-c4ccc5nc(N6CCOCC6)ncc5c4)n3)c(F)n2)CC1.
What is the InChIKey of 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?
The InChIKey is WTTAKQUJUZYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O2/c27-20-15-29-25(31-22-16-37(34-24(22)28)19-3-5-35(6-4-19)7-10-38)33-23(20)17-1-2-21-18(13-17)14-30-26(32-21)36-8-11-39-12-9-36/h1-2,13-16,19,38H,3-12H2,(H,29,31,33).
What are the key properties of 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?
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 has a molecular weight of 537.58 g/mol, XLogP of 2.77, 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-[[5-fluoro-4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 177269607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).