[4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone

C27H29ClF4N8O2 — CID 89112745

IUPAC[4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
SMILESC=C(/C=C(/C)NN)Nc1nc(Nc2cc(C)c(C3CCN(C(=O)c4nc(C)oc4C(F)(F)F)CC3)cc2F)ncc1Cl
InChIInChI=1S/C27H29ClF4N8O2/c1-13-9-21(37-26-34-12-19(28)24(38-26)35-14(2)10-15(3)39-33)20(29)11-18(13)17-5-7-40(8-6-17)25(41)22-23(27(30,31)32)42-16(4)36-22/h9-12,17,39H,2,5-8,33H2,1,3-4H3,(H2,34,35,37,38)/b15-10-
InChIKeyYJVIXKXMZWPJIB-GDNBJRDFSA-N
MW609.03 g/mol
LogP5.95
Rot. Bonds8

About [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone

[4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone (PubChem CID 89112745) has the molecular formula C27H29ClF4N8O2 and a molecular weight of 609.03 g/mol. Its IUPAC name is [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
PubChem CID89112745
Molecular FormulaC27H29ClF4N8O2
Molecular Weight609.03 g/mol
Exact Mass608.20
IUPAC Name[4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
SMILESC=C(/C=C(/C)NN)Nc1nc(Nc2cc(C)c(C3CCN(C(=O)c4nc(C)oc4C(F)(F)F)CC3)cc2F)ncc1Cl
InChIInChI=1S/C27H29ClF4N8O2/c1-13-9-21(37-26-34-12-19(28)24(38-26)35-14(2)10-15(3)39-33)20(29)11-18(13)17-5-7-40(8-6-17)25(41)22-23(27(30,31)32)42-16(4)36-22/h9-12,17,39H,2,5-8,33H2,1,3-4H3,(H2,34,35,37,38)/b15-10-
InChIKeyYJVIXKXMZWPJIB-GDNBJRDFSA-N
XLogP5.95
TPSA134.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone (CID 89112745) is [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone is C=C(/C=C(/C)NN)Nc1nc(Nc2cc(C)c(C3CCN(C(=O)c4nc(C)oc4C(F)(F)F)CC3)cc2F)ncc1Cl.
What is the InChIKey of [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The InChIKey is YJVIXKXMZWPJIB-GDNBJRDFSA-N. The full InChI is InChI=1S/C27H29ClF4N8O2/c1-13-9-21(37-26-34-12-19(28)24(38-26)35-14(2)10-15(3)39-33)20(29)11-18(13)17-5-7-40(8-6-17)25(41)22-23(27(30,31)32)42-16(4)36-22/h9-12,17,39H,2,5-8,33H2,1,3-4H3,(H2,34,35,37,38)/b15-10-.
What are the key properties of [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
[4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone has a molecular weight of 609.03 g/mol, XLogP of 5.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[5-chloro-4-[[(3Z)-4-hydrazinylpenta-1,3-dien-2-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 89112745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).