N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H26F5N7O4 — CID 57336098

IUPACN-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H26F5N7O4/c1-2-22(41)34-16-4-3-5-17(12-16)35-24-19(27(30,31)32)14-33-26(37-24)36-20-7-6-18(13-21(20)43-25(28)29)38-8-10-39(11-9-38)23(42)15-40/h2-7,12-14,25,40H,1,8-11,15H2,(H,34,41)(H2,33,35,36,37)
InChIKeyDYRCSDCGUVHPRS-UHFFFAOYSA-N
MW607.54 g/mol
LogP4.35
Rot. Bonds10

About N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57336098) has the molecular formula C27H26F5N7O4 and a molecular weight of 607.54 g/mol. Its IUPAC name is N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57336098
Molecular FormulaC27H26F5N7O4
Molecular Weight607.54 g/mol
Exact Mass607.20
IUPAC NameN-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H26F5N7O4/c1-2-22(41)34-16-4-3-5-17(12-16)35-24-19(27(30,31)32)14-33-26(37-24)36-20-7-6-18(13-21(20)43-25(28)29)38-8-10-39(11-9-38)23(42)15-40/h2-7,12-14,25,40H,1,8-11,15H2,(H,34,41)(H2,33,35,36,37)
InChIKeyDYRCSDCGUVHPRS-UHFFFAOYSA-N
XLogP4.35
TPSA131.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.54
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57336098) is N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DYRCSDCGUVHPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N7O4/c1-2-22(41)34-16-4-3-5-17(12-16)35-24-19(27(30,31)32)14-33-26(37-24)36-20-7-6-18(13-21(20)43-25(28)29)38-8-10-39(11-9-38)23(42)15-40/h2-7,12-14,25,40H,1,8-11,15H2,(H,34,41)(H2,33,35,36,37).
What are the key properties of N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 607.54 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57336098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).