N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C26H28F3N7O3 — CID 90333502

IUPACN-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CN2CCOCC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
InChIInChI=1S/C26H28F3N7O3/c1-4-22(37)32-21-11-17(15-36-7-9-39-10-8-36)5-6-19(21)33-24-18(26(27,28)29)14-31-25(35-24)34-20-12-23(38-3)30-13-16(20)2/h4-6,11-14H,1,7-10,15H2,2-3H3,(H,32,37)(H2,30,31,33,34,35)
InChIKeyFENYEACKPXAWIA-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.65
Rot. Bonds9

About N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 90333502) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID90333502
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC NameN-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CN2CCOCC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
InChIInChI=1S/C26H28F3N7O3/c1-4-22(37)32-21-11-17(15-36-7-9-39-10-8-36)5-6-19(21)33-24-18(26(27,28)29)14-31-25(35-24)34-20-12-23(38-3)30-13-16(20)2/h4-6,11-14H,1,7-10,15H2,2-3H3,(H,32,37)(H2,30,31,33,34,35)
InChIKeyFENYEACKPXAWIA-UHFFFAOYSA-N
XLogP4.65
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 90333502) is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCOCC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is FENYEACKPXAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-4-22(37)32-21-11-17(15-36-7-9-39-10-8-36)5-6-19(21)33-24-18(26(27,28)29)14-31-25(35-24)34-20-12-23(38-3)30-13-16(20)2/h4-6,11-14H,1,7-10,15H2,2-3H3,(H,32,37)(H2,30,31,33,34,35).
What are the key properties of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 543.55 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90333502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).