N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C20H17ClF3N7O2 — CID 90331334

IUPACN-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N7O2/c1-4-15(32)27-14-7-10(2)5-6-13(14)28-16-11(20(22,23)24)8-25-18(29-16)30-17-12(21)9-26-19(31-17)33-3/h4-9H,1H2,2-3H3,(H,27,32)(H2,25,26,28,29,30,31)
InChIKeyLZOGWNSLUICFKT-UHFFFAOYSA-N
MW479.85 g/mol
LogP4.87
Rot. Bonds7

About N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90331334) has the molecular formula C20H17ClF3N7O2 and a molecular weight of 479.85 g/mol. Its IUPAC name is N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
PubChem CID90331334
Molecular FormulaC20H17ClF3N7O2
Molecular Weight479.85 g/mol
Exact Mass479.11
IUPAC NameN-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N7O2/c1-4-15(32)27-14-7-10(2)5-6-13(14)28-16-11(20(22,23)24)8-25-18(29-16)30-17-12(21)9-26-19(31-17)33-3/h4-9H,1H2,2-3H3,(H,27,32)(H2,25,26,28,29,30,31)
InChIKeyLZOGWNSLUICFKT-UHFFFAOYSA-N
XLogP4.87
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 54.87
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 N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90331334) is N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2nc(OC)ncc2Cl)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The InChIKey is LZOGWNSLUICFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7O2/c1-4-15(32)27-14-7-10(2)5-6-13(14)28-16-11(20(22,23)24)8-25-18(29-16)30-17-12(21)9-26-19(31-17)33-3/h4-9H,1H2,2-3H3,(H,27,32)(H2,25,26,28,29,30,31).
What are the key properties of N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 479.85 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90331334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).