1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione

C31H42F2N10O4 — CID 165401939

IUPAC1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione
SMILESCC(C)=CC(=O)CCCC(=O)N1CCC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C31H42F2N10O4/c1-20(2)18-22(44)4-3-5-24(45)40-8-6-21(7-9-40)28(46)41-10-12-42(13-11-41)30-37-27(23-19-35-29(34)36-25(23)26(32)33)38-31(39-30)43-14-16-47-17-15-43/h18-19,21,26H,3-17H2,1-2H3,(H2,34,35,36)
InChIKeyGYVPXHIDUAEVSW-UHFFFAOYSA-N
MW656.74 g/mol
LogP2.28
Rot. Bonds10

About 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione

1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione (PubChem CID 165401939) has the molecular formula C31H42F2N10O4 and a molecular weight of 656.74 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione.

Molecular Properties

Compound Name1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione
PubChem CID165401939
Molecular FormulaC31H42F2N10O4
Molecular Weight656.74 g/mol
Exact Mass656.34
IUPAC Name1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione
SMILESCC(C)=CC(=O)CCCC(=O)N1CCC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
InChIInChI=1S/C31H42F2N10O4/c1-20(2)18-22(44)4-3-5-24(45)40-8-6-21(7-9-40)28(46)41-10-12-42(13-11-41)30-37-27(23-19-35-29(34)36-25(23)26(32)33)38-31(39-30)43-14-16-47-17-15-43/h18-19,21,26H,3-17H2,1-2H3,(H2,34,35,36)
InChIKeyGYVPXHIDUAEVSW-UHFFFAOYSA-N
XLogP2.28
TPSA163.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione?
The IUPAC name of 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione (CID 165401939) is 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione.
What is the SMILES notation for 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione?
The canonical SMILES for 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione is CC(C)=CC(=O)CCCC(=O)N1CCC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione?
The InChIKey is GYVPXHIDUAEVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N10O4/c1-20(2)18-22(44)4-3-5-24(45)40-8-6-21(7-9-40)28(46)41-10-12-42(13-11-41)30-37-27(23-19-35-29(34)36-25(23)26(32)33)38-31(39-30)43-14-16-47-17-15-43/h18-19,21,26H,3-17H2,1-2H3,(H2,34,35,36).
What are the key properties of 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione?
1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione has a molecular weight of 656.74 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]-7-methyloct-6-ene-1,5-dione is sourced from PubChem (CID 165401939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).