N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H31F3N6O3 — CID 118464972

IUPACN-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C4CCN(C5COC5)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O3/c1-3-26(39)34-20-5-4-6-21(14-20)35-27-23(29(30,31)32)15-33-28(37-27)36-24-8-7-19(13-25(24)40-2)18-9-11-38(12-10-18)22-16-41-17-22/h3-8,13-15,18,22H,1,9-12,16-17H2,2H3,(H,34,39)(H2,33,35,36,37)
InChIKeyHTTGSHFJWXPPKC-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.69
Rot. Bonds9

About N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 118464972) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID118464972
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC NameN-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C4CCN(C5COC5)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O3/c1-3-26(39)34-20-5-4-6-21(14-20)35-27-23(29(30,31)32)15-33-28(37-27)36-24-8-7-19(13-25(24)40-2)18-9-11-38(12-10-18)22-16-41-17-22/h3-8,13-15,18,22H,1,9-12,16-17H2,2H3,(H,34,39)(H2,33,35,36,37)
InChIKeyHTTGSHFJWXPPKC-UHFFFAOYSA-N
XLogP5.69
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.69
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-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 118464972) is N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C4CCN(C5COC5)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HTTGSHFJWXPPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-3-26(39)34-20-5-4-6-21(14-20)35-27-23(29(30,31)32)15-33-28(37-27)36-24-8-7-19(13-25(24)40-2)18-9-11-38(12-10-18)22-16-41-17-22/h3-8,13-15,18,22H,1,9-12,16-17H2,2H3,(H,34,39)(H2,33,35,36,37).
What are the key properties of N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 568.60 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-methoxy-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118464972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).