methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate

C28H29N5O4 — CID 68756951

IUPACmethyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccc(C#Cc3cccnc3)cc2)n1
InChIInChI=1S/C28H29N5O4/c1-28(2,3)37-27(35)33-16-14-32(15-17-33)24-18-23(26(34)36-4)30-25(31-24)22-11-9-20(10-12-22)7-8-21-6-5-13-29-19-21/h5-6,9-13,18-19H,14-17H2,1-4H3
InChIKeyCBXORMQAACSCSF-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.78
Rot. Bonds3

About methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate

methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate (PubChem CID 68756951) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate
PubChem CID68756951
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Namemethyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccc(C#Cc3cccnc3)cc2)n1
InChIInChI=1S/C28H29N5O4/c1-28(2,3)37-27(35)33-16-14-32(15-17-33)24-18-23(26(34)36-4)30-25(31-24)22-11-9-20(10-12-22)7-8-21-6-5-13-29-19-21/h5-6,9-13,18-19H,14-17H2,1-4H3
InChIKeyCBXORMQAACSCSF-UHFFFAOYSA-N
XLogP3.78
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate (CID 68756951) is methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate is COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccc(C#Cc3cccnc3)cc2)n1.
What is the InChIKey of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate?
The InChIKey is CBXORMQAACSCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-28(2,3)37-27(35)33-16-14-32(15-17-33)24-18-23(26(34)36-4)30-25(31-24)22-11-9-20(10-12-22)7-8-21-6-5-13-29-19-21/h5-6,9-13,18-19H,14-17H2,1-4H3.
What are the key properties of methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate?
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(2-pyridin-3-ylethynyl)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 68756951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).