5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

C18H19Cl2F2N7 — CID 71558977

IUPAC5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3cc(Cl)cnc3Cl)c2n1
InChIInChI=1S/C18H19Cl2F2N7/c1-17(2,3)16-24-14(28-5-4-18(21,22)9-28)12-15(25-16)29(27-26-12)8-10-6-11(19)7-23-13(10)20/h6-7H,4-5,8-9H2,1-3H3
InChIKeyGJMQHDJUNRNFSS-UHFFFAOYSA-N
MW442.30 g/mol
LogP4.11
Rot. Bonds3

About 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 71558977) has the molecular formula C18H19Cl2F2N7 and a molecular weight of 442.30 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID71558977
Molecular FormulaC18H19Cl2F2N7
Molecular Weight442.30 g/mol
Exact Mass441.10
IUPAC Name5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3cc(Cl)cnc3Cl)c2n1
InChIInChI=1S/C18H19Cl2F2N7/c1-17(2,3)16-24-14(28-5-4-18(21,22)9-28)12-15(25-16)29(27-26-12)8-10-6-11(19)7-23-13(10)20/h6-7H,4-5,8-9H2,1-3H3
InChIKeyGJMQHDJUNRNFSS-UHFFFAOYSA-N
XLogP4.11
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 71558977) is 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3cc(Cl)cnc3Cl)c2n1.
What is the InChIKey of 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is GJMQHDJUNRNFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F2N7/c1-17(2,3)16-24-14(28-5-4-18(21,22)9-28)12-15(25-16)29(27-26-12)8-10-6-11(19)7-23-13(10)20/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 442.30 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71558977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).