(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide

C33H36F3N7O3 — CID 66547890

IUPAC(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
SMILESCC(C)/C(=C/C(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C33H36F3N7O3/c1-21(2)27(33(34,35)36)18-30(44)40-26-5-3-22(4-6-26)15-31(45)43-9-7-23(8-10-43)24-16-28(25-19-38-32(37)39-20-25)41-29(17-24)42-11-13-46-14-12-42/h3-7,16-21H,8-15H2,1-2H3,(H,40,44)(H2,37,38,39)/b27-18-
InChIKeyWPWWVQSOKUNRTQ-IMRQLAEWSA-N
MW635.69 g/mol
LogP4.90
Rot. Bonds8

About (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide

(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide (PubChem CID 66547890) has the molecular formula C33H36F3N7O3 and a molecular weight of 635.69 g/mol. Its IUPAC name is (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
PubChem CID66547890
Molecular FormulaC33H36F3N7O3
Molecular Weight635.69 g/mol
Exact Mass635.28
IUPAC Name(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
SMILESCC(C)/C(=C/C(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C33H36F3N7O3/c1-21(2)27(33(34,35)36)18-30(44)40-26-5-3-22(4-6-26)15-31(45)43-9-7-23(8-10-43)24-16-28(25-19-38-32(37)39-20-25)41-29(17-24)42-11-13-46-14-12-42/h3-7,16-21H,8-15H2,1-2H3,(H,40,44)(H2,37,38,39)/b27-18-
InChIKeyWPWWVQSOKUNRTQ-IMRQLAEWSA-N
XLogP4.90
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?
The IUPAC name of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide (CID 66547890) is (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide.
What is the SMILES notation for (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?
The canonical SMILES for (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide is CC(C)/C(=C/C(=O)Nc1ccc(CC(=O)N2CC=C(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F.
What is the InChIKey of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?
The InChIKey is WPWWVQSOKUNRTQ-IMRQLAEWSA-N. The full InChI is InChI=1S/C33H36F3N7O3/c1-21(2)27(33(34,35)36)18-30(44)40-26-5-3-22(4-6-26)15-31(45)43-9-7-23(8-10-43)24-16-28(25-19-38-32(37)39-20-25)41-29(17-24)42-11-13-46-14-12-42/h3-7,16-21H,8-15H2,1-2H3,(H,40,44)(H2,37,38,39)/b27-18-.
What are the key properties of (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?
(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide has a molecular weight of 635.69 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide is sourced from PubChem (CID 66547890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).