(1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate

C25H31N5O3 — CID 143415228

IUPAC(1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/Cc1nc2nc(C)cc(C)n2n1)C(=O)OC(CCc1ccncc1)C1CCCC1
InChIInChI=1S/C25H31N5O3/c1-16-14-17(2)30-25(27-16)28-23(29-30)15-21(18(3)31)24(32)33-22(20-6-4-5-7-20)9-8-19-10-12-26-13-11-19/h10-14,20,22,31H,4-9,15H2,1-3H3/b21-18+
InChIKeyZEUWMXHODYHHRF-DYTRJAOYSA-N
MW449.56 g/mol
LogP4.25
Rot. Bonds8

About (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate

(1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate (PubChem CID 143415228) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Name(1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate
PubChem CID143415228
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/Cc1nc2nc(C)cc(C)n2n1)C(=O)OC(CCc1ccncc1)C1CCCC1
InChIInChI=1S/C25H31N5O3/c1-16-14-17(2)30-25(27-16)28-23(29-30)15-21(18(3)31)24(32)33-22(20-6-4-5-7-20)9-8-19-10-12-26-13-11-19/h10-14,20,22,31H,4-9,15H2,1-3H3/b21-18+
InChIKeyZEUWMXHODYHHRF-DYTRJAOYSA-N
XLogP4.25
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate?
The IUPAC name of (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate (CID 143415228) is (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate?
The canonical SMILES for (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate is C/C(O)=C(/Cc1nc2nc(C)cc(C)n2n1)C(=O)OC(CCc1ccncc1)C1CCCC1.
What is the InChIKey of (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate?
The InChIKey is ZEUWMXHODYHHRF-DYTRJAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-14-17(2)30-25(27-16)28-23(29-30)15-21(18(3)31)24(32)33-22(20-6-4-5-7-20)9-8-19-10-12-26-13-11-19/h10-14,20,22,31H,4-9,15H2,1-3H3/b21-18+.
What are the key properties of (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate?
(1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate has a molecular weight of 449.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentyl-3-pyridin-4-ylpropyl) (E)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 143415228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).