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

C29H38F2N10O4 — CID 171749370

IUPAC1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione
SMILESCC(C)=CC(=O)CCCC(=O)N1CC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)C1
InChIInChI=1S/C29H38F2N10O4/c1-18(2)14-20(42)4-3-5-22(43)41-16-19(17-41)26(44)38-6-8-39(9-7-38)28-35-25(21-15-33-27(32)34-23(21)24(30)31)36-29(37-28)40-10-12-45-13-11-40/h14-15,19,24H,3-13,16-17H2,1-2H3,(H2,32,33,34)
InChIKeyUXBWHNKADKXGEY-UHFFFAOYSA-N
MW628.69 g/mol
LogP1.50
Rot. Bonds10

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

1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione (PubChem CID 171749370) has the molecular formula C29H38F2N10O4 and a molecular weight of 628.69 g/mol. Its IUPAC name is 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione.

Molecular Properties

Compound Name1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione
PubChem CID171749370
Molecular FormulaC29H38F2N10O4
Molecular Weight628.69 g/mol
Exact Mass628.30
IUPAC Name1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione
SMILESCC(C)=CC(=O)CCCC(=O)N1CC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)C1
InChIInChI=1S/C29H38F2N10O4/c1-18(2)14-20(42)4-3-5-22(43)41-16-19(17-41)26(44)38-6-8-39(9-7-38)28-35-25(21-15-33-27(32)34-23(21)24(30)31)36-29(37-28)40-10-12-45-13-11-40/h14-15,19,24H,3-13,16-17H2,1-2H3,(H2,32,33,34)
InChIKeyUXBWHNKADKXGEY-UHFFFAOYSA-N
XLogP1.50
TPSA163.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-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-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?
The IUPAC name of 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione (CID 171749370) is 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione.
What is the SMILES notation for 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?
The canonical SMILES for 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione is CC(C)=CC(=O)CCCC(=O)N1CC(C(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)C1.
What is the InChIKey of 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?
The InChIKey is UXBWHNKADKXGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N10O4/c1-18(2)14-20(42)4-3-5-22(43)41-16-19(17-41)26(44)38-6-8-39(9-7-38)28-35-25(21-15-33-27(32)34-23(21)24(30)31)36-29(37-28)40-10-12-45-13-11-40/h14-15,19,24H,3-13,16-17H2,1-2H3,(H2,32,33,34).
What are the key properties of 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?
1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione has a molecular weight of 628.69 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione is sourced from PubChem (CID 171749370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).