N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

C31H33F3N10O3 — CID 146516029

IUPACN-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCCN2CCN(c3ncccn3)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
InChIInChI=1S/C31H33F3N10O3/c1-4-26(45)39-25-16-21(47-15-14-43-10-12-44(13-11-43)30-35-8-5-9-36-30)6-7-23(25)40-28-22(31(32,33)34)19-38-29(42-28)41-24-17-27(46-3)37-18-20(24)2/h4-9,16-19H,1,10-15H2,2-3H3,(H,39,45)(H2,37,38,40,41,42)
InChIKeyVYWCNQOIYXCQFO-UHFFFAOYSA-N
MW650.67 g/mol
LogP4.81
Rot. Bonds12

About N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 146516029) has the molecular formula C31H33F3N10O3 and a molecular weight of 650.67 g/mol. Its IUPAC name is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
PubChem CID146516029
Molecular FormulaC31H33F3N10O3
Molecular Weight650.67 g/mol
Exact Mass650.27
IUPAC NameN-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(OCCN2CCN(c3ncccn3)CC2)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F
InChIInChI=1S/C31H33F3N10O3/c1-4-26(45)39-25-16-21(47-15-14-43-10-12-44(13-11-43)30-35-8-5-9-36-30)6-7-23(25)40-28-22(31(32,33)34)19-38-29(42-28)41-24-17-27(46-3)37-18-20(24)2/h4-9,16-19H,1,10-15H2,2-3H3,(H,39,45)(H2,37,38,40,41,42)
InChIKeyVYWCNQOIYXCQFO-UHFFFAOYSA-N
XLogP4.81
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 146516029) is N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(OCCN2CCN(c3ncccn3)CC2)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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
The InChIKey is VYWCNQOIYXCQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N10O3/c1-4-26(45)39-25-16-21(47-15-14-43-10-12-44(13-11-43)30-35-8-5-9-36-30)6-7-23(25)40-28-22(31(32,33)34)19-38-29(42-28)41-24-17-27(46-3)37-18-20(24)2/h4-9,16-19H,1,10-15H2,2-3H3,(H,39,45)(H2,37,38,40,41,42).
What are the key properties of N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 650.67 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 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-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 146516029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).