2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

C35H44F2N8O2S — CID 170186529

IUPAC2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H]1CN(CC2(COc3nc(N(C)CC4(N(C)C)CCC4)c4cnc(C5=CC(F)=C(F)C6SC(N)=C(C#N)C56)cc4n3)CC2)C[C@@H](C)O1
InChIInChI=1S/C35H44F2N8O2S/c1-20-15-45(16-21(2)47-20)17-34(9-10-34)19-46-33-41-27-12-26(22-11-25(36)29(37)30-28(22)23(13-38)31(39)48-30)40-14-24(27)32(42-33)44(5)18-35(43(3)4)7-6-8-35/h11-12,14,20-21,28,30H,6-10,15-19,39H2,1-5H3/t20-,21-,28?,30?/m1/s1
InChIKeyMBLVIBSUWLCUKV-QDWXQELUSA-N
MW678.85 g/mol
LogP5.19
Rot. Bonds10

About 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 170186529) has the molecular formula C35H44F2N8O2S and a molecular weight of 678.85 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
PubChem CID170186529
Molecular FormulaC35H44F2N8O2S
Molecular Weight678.85 g/mol
Exact Mass678.33
IUPAC Name2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H]1CN(CC2(COc3nc(N(C)CC4(N(C)C)CCC4)c4cnc(C5=CC(F)=C(F)C6SC(N)=C(C#N)C56)cc4n3)CC2)C[C@@H](C)O1
InChIInChI=1S/C35H44F2N8O2S/c1-20-15-45(16-21(2)47-20)17-34(9-10-34)19-46-33-41-27-12-26(22-11-25(36)29(37)30-28(22)23(13-38)31(39)48-30)40-14-24(27)32(42-33)44(5)18-35(43(3)4)7-6-8-35/h11-12,14,20-21,28,30H,6-10,15-19,39H2,1-5H3/t20-,21-,28?,30?/m1/s1
InChIKeyMBLVIBSUWLCUKV-QDWXQELUSA-N
XLogP5.19
TPSA116.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-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]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (CID 170186529) is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is C[C@@H]1CN(CC2(COc3nc(N(C)CC4(N(C)C)CCC4)c4cnc(C5=CC(F)=C(F)C6SC(N)=C(C#N)C56)cc4n3)CC2)C[C@@H](C)O1.
What is the InChIKey of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
The InChIKey is MBLVIBSUWLCUKV-QDWXQELUSA-N. The full InChI is InChI=1S/C35H44F2N8O2S/c1-20-15-45(16-21(2)47-20)17-34(9-10-34)19-46-33-41-27-12-26(22-11-25(36)29(37)30-28(22)23(13-38)31(39)48-30)40-14-24(27)32(42-33)44(5)18-35(43(3)4)7-6-8-35/h11-12,14,20-21,28,30H,6-10,15-19,39H2,1-5H3/t20-,21-,28?,30?/m1/s1.
What are the key properties of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 678.85 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2-[[1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).