2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C25H26FN7O — CID 155191105

IUPAC2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(CF)CC2)n1
InChIInChI=1S/C25H26FN7O/c1-2-32-23(34)19-14-28-24(29-18-7-6-16-8-11-27-13-17(16)12-18)31-22(19)33(32)21-5-3-4-20(30-21)25(15-26)9-10-25/h3-7,12,14,27H,2,8-11,13,15H2,1H3,(H,28,29,31)
InChIKeyYVRLUSKQZXJUMY-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.39
Rot. Bonds6

About 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155191105) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155191105
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(CF)CC2)n1
InChIInChI=1S/C25H26FN7O/c1-2-32-23(34)19-14-28-24(29-18-7-6-16-8-11-27-13-17(16)12-18)31-22(19)33(32)21-5-3-4-20(30-21)25(15-26)9-10-25/h3-7,12,14,27H,2,8-11,13,15H2,1H3,(H,28,29,31)
InChIKeyYVRLUSKQZXJUMY-UHFFFAOYSA-N
XLogP3.39
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 155191105) is 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(CF)CC2)n1.
What is the InChIKey of 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is YVRLUSKQZXJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-2-32-23(34)19-14-28-24(29-18-7-6-16-8-11-27-13-17(16)12-18)31-22(19)33(32)21-5-3-4-20(30-21)25(15-26)9-10-25/h3-7,12,14,27H,2,8-11,13,15H2,1H3,(H,28,29,31).
What are the key properties of 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 459.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155191105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).