(E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C21H18F3N9O2 — CID 118120177

IUPAC(E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ncccn1)n2C
InChIInChI=1S/C21H18F3N9O2/c1-31-16(17-25-6-3-7-26-17)12(15-18(31)27-11-28-19(15)35-2)4-5-14(34)32-8-9-33-13(10-32)29-30-20(33)21(22,23)24/h3-7,11H,8-10H2,1-2H3/b5-4+
InChIKeyQYLVMUPLDRCBSK-SNAWJCMRSA-N
MW485.43 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

(E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 118120177) has the molecular formula C21H18F3N9O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID118120177
Molecular FormulaC21H18F3N9O2
Molecular Weight485.43 g/mol
Exact Mass485.15
IUPAC Name(E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ncccn1)n2C
InChIInChI=1S/C21H18F3N9O2/c1-31-16(17-25-6-3-7-26-17)12(15-18(31)27-11-28-19(15)35-2)4-5-14(34)32-8-9-33-13(10-32)29-30-20(33)21(22,23)24/h3-7,11H,8-10H2,1-2H3/b5-4+
InChIKeyQYLVMUPLDRCBSK-SNAWJCMRSA-N
XLogP2.10
TPSA116.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 118120177) is (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ncccn1)n2C.
What is the InChIKey of (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is QYLVMUPLDRCBSK-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H18F3N9O2/c1-31-16(17-25-6-3-7-26-17)12(15-18(31)27-11-28-19(15)35-2)4-5-14(34)32-8-9-33-13(10-32)29-30-20(33)21(22,23)24/h3-7,11H,8-10H2,1-2H3/b5-4+.
What are the key properties of (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
(E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 485.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-7-methyl-6-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 118120177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).