2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide

C26H33FN6O3 — CID 170599087

IUPAC2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(CNc2cc(O[C@@H]3CCCN(CCO)C3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C26H33FN6O3/c1-17(2)22-15-29-33-23(28-14-19-6-4-7-20(12-19)30-26(35)18(3)27)13-24(31-25(22)33)36-21-8-5-9-32(16-21)10-11-34/h4,6-7,12-13,15,17,21,28,34H,3,5,8-11,14,16H2,1-2H3,(H,30,35)/t21-/m1/s1
InChIKeyXPDFMGGTSNQBOZ-OAQYLSRUSA-N
MW496.59 g/mol
LogP3.72
Rot. Bonds10

About 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide

2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 170599087) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID170599087
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(CNc2cc(O[C@@H]3CCCN(CCO)C3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C26H33FN6O3/c1-17(2)22-15-29-33-23(28-14-19-6-4-7-20(12-19)30-26(35)18(3)27)13-24(31-25(22)33)36-21-8-5-9-32(16-21)10-11-34/h4,6-7,12-13,15,17,21,28,34H,3,5,8-11,14,16H2,1-2H3,(H,30,35)/t21-/m1/s1
InChIKeyXPDFMGGTSNQBOZ-OAQYLSRUSA-N
XLogP3.72
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide (CID 170599087) is 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide is C=C(F)C(=O)Nc1cccc(CNc2cc(O[C@@H]3CCCN(CCO)C3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XPDFMGGTSNQBOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-17(2)22-15-29-33-23(28-14-19-6-4-7-20(12-19)30-26(35)18(3)27)13-24(31-25(22)33)36-21-8-5-9-32(16-21)10-11-34/h4,6-7,12-13,15,17,21,28,34H,3,5,8-11,14,16H2,1-2H3,(H,30,35)/t21-/m1/s1.
What are the key properties of 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide?
2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 496.59 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[[[5-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 170599087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).