3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C20H22ClFN6O2 — CID 90331578

IUPAC3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESC=CC(=O)Nc1cc(F)ccc1Nc1nc(NC2CCCC(C(N)=O)C2)ncc1Cl
InChIInChI=1S/C20H22ClFN6O2/c1-2-17(29)26-16-9-12(22)6-7-15(16)27-19-14(21)10-24-20(28-19)25-13-5-3-4-11(8-13)18(23)30/h2,6-7,9-11,13H,1,3-5,8H2,(H2,23,30)(H,26,29)(H2,24,25,27,28)
InChIKeyQVGJLHOVWKXNTF-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.59
Rot. Bonds7

About 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 90331578) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID90331578
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC Name3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESC=CC(=O)Nc1cc(F)ccc1Nc1nc(NC2CCCC(C(N)=O)C2)ncc1Cl
InChIInChI=1S/C20H22ClFN6O2/c1-2-17(29)26-16-9-12(22)6-7-15(16)27-19-14(21)10-24-20(28-19)25-13-5-3-4-11(8-13)18(23)30/h2,6-7,9-11,13H,1,3-5,8H2,(H2,23,30)(H,26,29)(H2,24,25,27,28)
InChIKeyQVGJLHOVWKXNTF-UHFFFAOYSA-N
XLogP3.59
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331174
cis-(1S,3R)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 140649822
3-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-N-(2-hydroxyethoxy)cyclohexane-1-carboxamide
CID 90331572
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
N-[2-[[2-[[(1S)-3-acetylcyclohexyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129129610
N-[2-[[5-chloro-2-[(1-formylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331002
N-[2-[[2-[[(1S)-3-(2-hydroxyacetyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118967168
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
3-[[5-chloro-4-[2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-N-methoxycyclohexane-1-carboxamide
CID 161462350
N-[2-[[5-chloro-2-[[(3S)-1-(1-hydroxy-2-methylpropyl)piperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146516005
N-[2-[[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 154402660

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 90331578) is 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is C=CC(=O)Nc1cc(F)ccc1Nc1nc(NC2CCCC(C(N)=O)C2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is QVGJLHOVWKXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-2-17(29)26-16-9-12(22)6-7-15(16)27-19-14(21)10-24-20(28-19)25-13-5-3-4-11(8-13)18(23)30/h2,6-7,9-11,13H,1,3-5,8H2,(H2,23,30)(H,26,29)(H2,24,25,27,28).
What are the key properties of 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 432.89 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 90331578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).