2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

C32H33F3N8O2S — CID 170186375

IUPAC2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESCN(C)C1(CNc2nc(OCC3(CN4CC5=C4CO5)CC3)nc3c(F)c(C4=C(F)C=C(F)C5SC(N)=C(C#N)C45)ncc23)CCC1
InChIInChI=1S/C32H33F3N8O2S/c1-42(2)32(4-3-5-32)13-39-29-17-10-38-26(23-18(33)8-19(34)27-22(23)16(9-36)28(37)46-27)24(35)25(17)40-30(41-29)45-15-31(6-7-31)14-43-11-21-20(43)12-44-21/h8,10,22,27H,3-7,11-15,37H2,1-2H3,(H,39,40,41)
InChIKeyNPMSFYMVUYYLKA-UHFFFAOYSA-N
MW650.73 g/mol
LogP4.75
Rot. Bonds10

About 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 170186375) has the molecular formula C32H33F3N8O2S and a molecular weight of 650.73 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID170186375
Molecular FormulaC32H33F3N8O2S
Molecular Weight650.73 g/mol
Exact Mass650.24
IUPAC Name2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESCN(C)C1(CNc2nc(OCC3(CN4CC5=C4CO5)CC3)nc3c(F)c(C4=C(F)C=C(F)C5SC(N)=C(C#N)C45)ncc23)CCC1
InChIInChI=1S/C32H33F3N8O2S/c1-42(2)32(4-3-5-32)13-39-29-17-10-38-26(23-18(33)8-19(34)27-22(23)16(9-36)28(37)46-27)24(35)25(17)40-30(41-29)45-15-31(6-7-31)14-43-11-21-20(43)12-44-21/h8,10,22,27H,3-7,11-15,37H2,1-2H3,(H,39,40,41)
InChIKeyNPMSFYMVUYYLKA-UHFFFAOYSA-N
XLogP4.75
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (CID 170186375) is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is CN(C)C1(CNc2nc(OCC3(CN4CC5=C4CO5)CC3)nc3c(F)c(C4=C(F)C=C(F)C5SC(N)=C(C#N)C45)ncc23)CCC1.
What is the InChIKey of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is NPMSFYMVUYYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N8O2S/c1-42(2)32(4-3-5-32)13-39-29-17-10-38-26(23-18(33)8-19(34)27-22(23)16(9-36)28(37)46-27)24(35)25(17)40-30(41-29)45-15-31(6-7-31)14-43-11-21-20(43)12-44-21/h8,10,22,27H,3-7,11-15,37H2,1-2H3,(H,39,40,41).
What are the key properties of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 650.73 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[1-(2-oxa-5-azabicyclo[2.2.0]hex-1(4)-en-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).