1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone

C35H45N9O4S — CID 10122717

IUPAC1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc2c(cc1OC)C1(CCC(C(=O)N3CCN(c4ncnc5c4cnn5Cc4csc(C)n4)CC3)CC1)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C35H45N9O4S/c1-23-39-26(21-49-23)19-44-33-27(18-38-44)32(36-22-37-33)41-12-14-42(15-13-41)34(46)24-6-9-35(10-7-24)28-17-30(48-5)29(47-4)16-25(28)8-11-43(35)31(45)20-40(2)3/h16-18,21-22,24H,6-15,19-20H2,1-5H3
InChIKeyFHCFXVAVIUFYEI-UHFFFAOYSA-N
MW687.87 g/mol
LogP3.34
Rot. Bonds8

About 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone

1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone (PubChem CID 10122717) has the molecular formula C35H45N9O4S and a molecular weight of 687.87 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone
PubChem CID10122717
Molecular FormulaC35H45N9O4S
Molecular Weight687.87 g/mol
Exact Mass687.33
IUPAC Name1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone
SMILESCOc1cc2c(cc1OC)C1(CCC(C(=O)N3CCN(c4ncnc5c4cnn5Cc4csc(C)n4)CC3)CC1)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C35H45N9O4S/c1-23-39-26(21-49-23)19-44-33-27(18-38-44)32(36-22-37-33)41-12-14-42(15-13-41)34(46)24-6-9-35(10-7-24)28-17-30(48-5)29(47-4)16-25(28)8-11-43(35)31(45)20-40(2)3/h16-18,21-22,24H,6-15,19-20H2,1-5H3
InChIKeyFHCFXVAVIUFYEI-UHFFFAOYSA-N
XLogP3.34
TPSA122.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone (CID 10122717) is 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone is COc1cc2c(cc1OC)C1(CCC(C(=O)N3CCN(c4ncnc5c4cnn5Cc4csc(C)n4)CC3)CC1)N(C(=O)CN(C)C)CC2.
What is the InChIKey of 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone?
The InChIKey is FHCFXVAVIUFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O4S/c1-23-39-26(21-49-23)19-44-33-27(18-38-44)32(36-22-37-33)41-12-14-42(15-13-41)34(46)24-6-9-35(10-7-24)28-17-30(48-5)29(47-4)16-25(28)8-11-43(35)31(45)20-40(2)3/h16-18,21-22,24H,6-15,19-20H2,1-5H3.
What are the key properties of 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone?
1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone has a molecular weight of 687.87 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-4'-[4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]spiro[3,4-dihydroisoquinoline-1,1'-cyclohexane]-2-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 10122717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).