2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine

C20H18ClF3N6 — CID 90098769

IUPAC2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)C1CN(c2nc(-c3ccnc(Cl)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C20H18ClF3N6/c21-16-7-12(3-4-27-16)18-28-14-9-25-8-13(11-1-2-11)17(14)19(29-18)30-6-5-26-15(10-30)20(22,23)24/h3-4,7-9,11,15,26H,1-2,5-6,10H2
InChIKeyANQZSKKEFBNSBN-UHFFFAOYSA-N
MW434.85 g/mol
LogP3.96
Rot. Bonds3

About 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine

2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine (PubChem CID 90098769) has the molecular formula C20H18ClF3N6 and a molecular weight of 434.85 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
PubChem CID90098769
Molecular FormulaC20H18ClF3N6
Molecular Weight434.85 g/mol
Exact Mass434.12
IUPAC Name2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)C1CN(c2nc(-c3ccnc(Cl)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C20H18ClF3N6/c21-16-7-12(3-4-27-16)18-28-14-9-25-8-13(11-1-2-11)17(14)19(29-18)30-6-5-26-15(10-30)20(22,23)24/h3-4,7-9,11,15,26H,1-2,5-6,10H2
InChIKeyANQZSKKEFBNSBN-UHFFFAOYSA-N
XLogP3.96
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine (CID 90098769) is 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine is FC(F)(F)C1CN(c2nc(-c3ccnc(Cl)c3)nc3cncc(C4CC4)c23)CCN1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?
The InChIKey is ANQZSKKEFBNSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N6/c21-16-7-12(3-4-27-16)18-28-14-9-25-8-13(11-1-2-11)17(14)19(29-18)30-6-5-26-15(10-30)20(22,23)24/h3-4,7-9,11,15,26H,1-2,5-6,10H2.
What are the key properties of 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?
2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 434.85 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-5-cyclopropyl-4-[3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90098769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).