1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one

C28H38F2N10O4 — CID 171749343

IUPAC1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(COCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOC[C@@H]4C)n3)CC2)CC1
InChIInChI=1S/C28H38F2N10O4/c1-3-21(41)37-6-4-19(5-7-37)16-44-17-22(42)38-8-10-39(11-9-38)27-34-25(20-14-32-26(31)33-23(20)24(29)30)35-28(36-27)40-12-13-43-15-18(40)2/h3,14,18-19,24H,1,4-13,15-17H2,2H3,(H2,31,32,33)/t18-/m0/s1
InChIKeyPVVOFYPFCTWUAT-SFHVURJKSA-N
MW616.67 g/mol
LogP1.16
Rot. Bonds9

About 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171749343) has the molecular formula C28H38F2N10O4 and a molecular weight of 616.67 g/mol. Its IUPAC name is 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID171749343
Molecular FormulaC28H38F2N10O4
Molecular Weight616.67 g/mol
Exact Mass616.30
IUPAC Name1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(COCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOC[C@@H]4C)n3)CC2)CC1
InChIInChI=1S/C28H38F2N10O4/c1-3-21(41)37-6-4-19(5-7-37)16-44-17-22(42)38-8-10-39(11-9-38)27-34-25(20-14-32-26(31)33-23(20)24(29)30)35-28(36-27)40-12-13-43-15-18(40)2/h3,14,18-19,24H,1,4-13,15-17H2,2H3,(H2,31,32,33)/t18-/m0/s1
InChIKeyPVVOFYPFCTWUAT-SFHVURJKSA-N
XLogP1.16
TPSA156.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one (CID 171749343) is 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(COCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOC[C@@H]4C)n3)CC2)CC1.
What is the InChIKey of 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PVVOFYPFCTWUAT-SFHVURJKSA-N. The full InChI is InChI=1S/C28H38F2N10O4/c1-3-21(41)37-6-4-19(5-7-37)16-44-17-22(42)38-8-10-39(11-9-38)27-34-25(20-14-32-26(31)33-23(20)24(29)30)35-28(36-27)40-12-13-43-15-18(40)2/h3,14,18-19,24H,1,4-13,15-17H2,2H3,(H2,31,32,33)/t18-/m0/s1.
What are the key properties of 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 616.67 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171749343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).