1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one

C27H30N6O — CID 138537855

IUPAC1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one
SMILESCC(C)(C)c1cc(-n2c3cc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C27H30N6O/c1-27(2,3)24-13-21(9-11-29-24)32-23-14-25(30-16-22(23)26(34)33(32)20-6-7-20)31-19-5-4-17-8-10-28-15-18(17)12-19/h4-5,9,11-14,16,20,28H,6-8,10,15H2,1-3H3,(H,30,31)
InChIKeyDEOMLXYADGYINV-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.60
Rot. Bonds4

About 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one

1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one (PubChem CID 138537855) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one
PubChem CID138537855
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one
SMILESCC(C)(C)c1cc(-n2c3cc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1
InChIInChI=1S/C27H30N6O/c1-27(2,3)24-13-21(9-11-29-24)32-23-14-25(30-16-22(23)26(34)33(32)20-6-7-20)31-19-5-4-17-8-10-28-15-18(17)12-19/h4-5,9,11-14,16,20,28H,6-8,10,15H2,1-3H3,(H,30,31)
InChIKeyDEOMLXYADGYINV-UHFFFAOYSA-N
XLogP4.60
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one (CID 138537855) is 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one is CC(C)(C)c1cc(-n2c3cc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2C2CC2)ccn1.
What is the InChIKey of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one?
The InChIKey is DEOMLXYADGYINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-27(2,3)24-13-21(9-11-29-24)32-23-14-25(30-16-22(23)26(34)33(32)20-6-7-20)31-19-5-4-17-8-10-28-15-18(17)12-19/h4-5,9,11-14,16,20,28H,6-8,10,15H2,1-3H3,(H,30,31).
What are the key properties of 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one?
1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 454.58 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138537855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).