1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C26H28FN7O — CID 155191068

IUPAC1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(CF)CC2)n1
InChIInChI=1S/C26H28FN7O/c1-16(2)33-24(35)20-14-29-25(30-19-7-6-18-13-28-11-8-17(18)12-19)32-23(20)34(33)22-5-3-4-21(31-22)26(15-27)9-10-26/h3-7,12,14,16,28H,8-11,13,15H2,1-2H3,(H,29,30,32)
InChIKeyNLZBCQHSXYNGSD-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.95
Rot. Bonds6

About 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155191068) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155191068
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(CF)CC2)n1
InChIInChI=1S/C26H28FN7O/c1-16(2)33-24(35)20-14-29-25(30-19-7-6-18-13-28-11-8-17(18)12-19)32-23(20)34(33)22-5-3-4-21(31-22)26(15-27)9-10-26/h3-7,12,14,16,28H,8-11,13,15H2,1-2H3,(H,29,30,32)
InChIKeyNLZBCQHSXYNGSD-UHFFFAOYSA-N
XLogP3.95
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 155191068) is 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(CF)CC2)n1.
What is the InChIKey of 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NLZBCQHSXYNGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-16(2)33-24(35)20-14-29-25(30-19-7-6-18-13-28-11-8-17(18)12-19)32-23(20)34(33)22-5-3-4-21(31-22)26(15-27)9-10-26/h3-7,12,14,16,28H,8-11,13,15H2,1-2H3,(H,29,30,32).
What are the key properties of 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 473.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155191068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).