1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C28H28F3N9O2 — CID 167247543

IUPAC1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(Nc3cnn(C(F)F)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
InChIInChI=1S/C28H28F3N9O2/c1-5-24(41)40-17(3)13-38(14-18(40)4)25-21(12-33-27(37-25)36-20-11-34-39(15-20)26(30)31)19-6-7-23(22(29)10-19)42-28-32-9-8-16(2)35-28/h5-12,15,17-18,26H,1,13-14H2,2-4H3,(H,33,36,37)/t17-,18-/m1/s1
InChIKeyZWFSLYHWUKXECB-QZTJIDSGSA-N
MW579.59 g/mol
LogP5.12
Rot. Bonds8

About 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167247543) has the molecular formula C28H28F3N9O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167247543
Molecular FormulaC28H28F3N9O2
Molecular Weight579.59 g/mol
Exact Mass579.23
IUPAC Name1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(Nc3cnn(C(F)F)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
InChIInChI=1S/C28H28F3N9O2/c1-5-24(41)40-17(3)13-38(14-18(40)4)25-21(12-33-27(37-25)36-20-11-34-39(15-20)26(30)31)19-6-7-23(22(29)10-19)42-28-32-9-8-16(2)35-28/h5-12,15,17-18,26H,1,13-14H2,2-4H3,(H,33,36,37)/t17-,18-/m1/s1
InChIKeyZWFSLYHWUKXECB-QZTJIDSGSA-N
XLogP5.12
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 167247543) is 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(c2nc(Nc3cnn(C(F)F)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZWFSLYHWUKXECB-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H28F3N9O2/c1-5-24(41)40-17(3)13-38(14-18(40)4)25-21(12-33-27(37-25)36-20-11-34-39(15-20)26(30)31)19-6-7-23(22(29)10-19)42-28-32-9-8-16(2)35-28/h5-12,15,17-18,26H,1,13-14H2,2-4H3,(H,33,36,37)/t17-,18-/m1/s1.
What are the key properties of 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 579.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167247543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).