2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide

C32H29F2N9O2 — CID 167247492

IUPAC2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C32H29F2N9O2/c1-19-9-14-36-32(39-19)45-28-8-5-22(15-27(28)34)26-17-37-31(41-24-16-38-43(18-24)25-10-12-35-13-11-25)42-29(26)21-3-6-23(7-4-21)40-30(44)20(2)33/h3-9,14-18,25,35H,2,10-13H2,1H3,(H,40,44)(H,37,41,42)
InChIKeyBULLDACKTVGUNG-UHFFFAOYSA-N
MW609.64 g/mol
LogP6.13
Rot. Bonds9

About 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide

2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 167247492) has the molecular formula C32H29F2N9O2 and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID167247492
Molecular FormulaC32H29F2N9O2
Molecular Weight609.64 g/mol
Exact Mass609.24
IUPAC Name2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1
InChIInChI=1S/C32H29F2N9O2/c1-19-9-14-36-32(39-19)45-28-8-5-22(15-27(28)34)26-17-37-31(41-24-16-38-43(18-24)25-10-12-35-13-11-25)42-29(26)21-3-6-23(7-4-21)40-30(44)20(2)33/h3-9,14-18,25,35H,2,10-13H2,1H3,(H,40,44)(H,37,41,42)
InChIKeyBULLDACKTVGUNG-UHFFFAOYSA-N
XLogP6.13
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 167247492) is 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=C(F)C(=O)Nc1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is BULLDACKTVGUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N9O2/c1-19-9-14-36-32(39-19)45-28-8-5-22(15-27(28)34)26-17-37-31(41-24-16-38-43(18-24)25-10-12-35-13-11-25)42-29(26)21-3-6-23(7-4-21)40-30(44)20(2)33/h3-9,14-18,25,35H,2,10-13H2,1H3,(H,40,44)(H,37,41,42).
What are the key properties of 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide?
2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 609.64 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167247492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).