6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine

C19H21ClF2N6 — CID 85468795

IUPAC6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3cccnc3Cl)c2n1
InChIInChI=1S/C19H21ClF2N6/c1-18(2,3)17-25-15(27-8-6-19(21,22)11-27)13-9-24-28(16(13)26-17)10-12-5-4-7-23-14(12)20/h4-5,7,9H,6,8,10-11H2,1-3H3
InChIKeyLKZSTALBQQUOED-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.07
Rot. Bonds3

About 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine

6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 85468795) has the molecular formula C19H21ClF2N6 and a molecular weight of 406.87 g/mol. Its IUPAC name is 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID85468795
Molecular FormulaC19H21ClF2N6
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Name6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3cccnc3Cl)c2n1
InChIInChI=1S/C19H21ClF2N6/c1-18(2,3)17-25-15(27-8-6-19(21,22)11-27)13-9-24-28(16(13)26-17)10-12-5-4-7-23-14(12)20/h4-5,7,9H,6,8,10-11H2,1-3H3
InChIKeyLKZSTALBQQUOED-UHFFFAOYSA-N
XLogP4.07
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.07
H-Bond Donors ≤ 50
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 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine (CID 85468795) is 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3cccnc3Cl)c2n1.
What is the InChIKey of 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is LKZSTALBQQUOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N6/c1-18(2,3)17-25-15(27-8-6-19(21,22)11-27)13-9-24-28(16(13)26-17)10-12-5-4-7-23-14(12)20/h4-5,7,9H,6,8,10-11H2,1-3H3.
What are the key properties of 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 406.87 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[(2-chloro-3-pyridinyl)methyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).