N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide

About N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide

N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide (PubChem CID 77137296) has the molecular formula C32H37F3N8O3 and a molecular weight of 638.70 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide.

Molecular Properties

Compound Name	N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
PubChem CID	77137296
Molecular Formula	C32H37F3N8O3
Molecular Weight	638.70 g/mol
Exact Mass	638.29
IUPAC Name	N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
SMILES	CC(C)C(=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F
InChI	InChI=1S/C32H37F3N8O3/c1-21(2)26(32(33,34)35)18-29(44)39-24-5-3-22(4-6-24)15-30(45)43-9-7-41(8-10-43)25-16-27(23-19-37-31(36)38-20-23)40-28(17-25)42-11-13-46-14-12-42/h3-6,16-21H,7-15H2,1-2H3,(H,39,44)(H2,36,37,38)
InChIKey	YRPNSQINDMJRFV-UHFFFAOYSA-N
XLogP	3.93
TPSA	129.81 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

The IUPAC name of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide (CID 77137296) is N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide.

What is the SMILES notation for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

The canonical SMILES for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide is CC(C)C(=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

The InChIKey is YRPNSQINDMJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O3/c1-21(2)26(32(33,34)35)18-29(44)39-24-5-3-22(4-6-24)15-30(45)43-9-7-41(8-10-43)25-16-27(23-19-37-31(36)38-20-23)40-28(17-25)42-11-13-46-14-12-42/h3-6,16-21H,7-15H2,1-2H3,(H,39,44)(H2,36,37,38).

What are the key properties of N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide?

N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide has a molecular weight of 638.70 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide is sourced from PubChem (CID 77137296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).