1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

C27H26N8O — CID 155202625

IUPAC1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIInChI=1S/C27H26N8O/c1-2-34-24(36)19-15-29-25(31-18-6-7-20-17(14-18)8-13-30-27(20)11-12-27)33-23(19)35(34)22-5-3-4-21(32-22)26(16-28)9-10-26/h3-7,14-15,30H,2,8-13H2,1H3,(H,29,31,33)
InChIKeyZWPLOLQFWWGORV-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.43
Rot. Bonds5

About 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 155202625) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID155202625
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIInChI=1S/C27H26N8O/c1-2-34-24(36)19-15-29-25(31-18-6-7-20-17(14-18)8-13-30-27(20)11-12-27)33-23(19)35(34)22-5-3-4-21(32-22)26(16-28)9-10-26/h3-7,14-15,30H,2,8-13H2,1H3,(H,29,31,33)
InChIKeyZWPLOLQFWWGORV-UHFFFAOYSA-N
XLogP3.43
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 155202625) is 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n1-c1cccc(C2(C#N)CC2)n1.
What is the InChIKey of 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is ZWPLOLQFWWGORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-2-34-24(36)19-15-29-25(31-18-6-7-20-17(14-18)8-13-30-27(20)11-12-27)33-23(19)35(34)22-5-3-4-21(32-22)26(16-28)9-10-26/h3-7,14-15,30H,2,8-13H2,1H3,(H,29,31,33).
What are the key properties of 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 478.56 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-ethyl-3-oxo-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155202625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).