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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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).