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

C25H26FN7O2 — CID 163261368

IUPAC2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C2(CO)CC2)ccc1F
InChIInChI=1S/C25H26FN7O2/c1-2-32-23(35)18-13-28-24(29-17-4-3-16-12-27-10-7-15(16)11-17)31-21(18)33(32)22-19(26)5-6-20(30-22)25(14-34)8-9-25/h3-6,11,13,27,34H,2,7-10,12,14H2,1H3,(H,28,29,31)
InChIKeyNVQSDXYOKHQYMK-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.55
Rot. Bonds6

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

2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 163261368) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID163261368
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C2(CO)CC2)ccc1F
InChIInChI=1S/C25H26FN7O2/c1-2-32-23(35)18-13-28-24(29-17-4-3-16-12-27-10-7-15(16)11-17)31-21(18)33(32)22-19(26)5-6-20(30-22)25(14-34)8-9-25/h3-6,11,13,27,34H,2,7-10,12,14H2,1H3,(H,28,29,31)
InChIKeyNVQSDXYOKHQYMK-UHFFFAOYSA-N
XLogP2.55
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 163261368) is 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C2(CO)CC2)ccc1F.
What is the InChIKey of 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NVQSDXYOKHQYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-2-32-23(35)18-13-28-24(29-17-4-3-16-12-27-10-7-15(16)11-17)31-21(18)33(32)22-19(26)5-6-20(30-22)25(14-34)8-9-25/h3-6,11,13,27,34H,2,7-10,12,14H2,1H3,(H,28,29,31).
What are the key properties of 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 475.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-fluoro-6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 163261368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).