N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C24H24F3N7O2 — CID 90331335

IUPACN-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(NC3CC3)nc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C24H24F3N7O2/c1-4-20(35)31-18-9-13(2)5-8-17(18)32-22-16(24(25,26)27)12-28-23(34-22)30-15-10-19(29-14-6-7-14)33-21(11-15)36-3/h4-5,8-12,14H,1,6-7H2,2-3H3,(H,31,35)(H3,28,29,30,32,33,34)
InChIKeyQSNPIOYTWKAFTA-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.39
Rot. Bonds9

About N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90331335) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
PubChem CID90331335
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC NameN-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(NC3CC3)nc(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C24H24F3N7O2/c1-4-20(35)31-18-9-13(2)5-8-17(18)32-22-16(24(25,26)27)12-28-23(34-22)30-15-10-19(29-14-6-7-14)33-21(11-15)36-3/h4-5,8-12,14H,1,6-7H2,2-3H3,(H,31,35)(H3,28,29,30,32,33,34)
InChIKeyQSNPIOYTWKAFTA-UHFFFAOYSA-N
XLogP5.39
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.39
H-Bond Donors ≤ 54
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-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90331335) is N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(NC3CC3)nc(OC)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
The InChIKey is QSNPIOYTWKAFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-4-20(35)31-18-9-13(2)5-8-17(18)32-22-16(24(25,26)27)12-28-23(34-22)30-15-10-19(29-14-6-7-14)33-21(11-15)36-3/h4-5,8-12,14H,1,6-7H2,2-3H3,(H,31,35)(H3,28,29,30,32,33,34).
What are the key properties of N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?
N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 499.50 g/mol, XLogP of 5.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[2-(cyclopropylamino)-6-methoxy-4-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90331335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).