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

C35H42F2N8O2S — CID 170186462

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

2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170186462) has the molecular formula C35H42F2N8O2S and a molecular weight of 676.84 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170186462
• Molecular Formula: C35H42F2N8O2S
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.31
• IUPAC Name: 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H]1COC[C@@H](C)N(CC2(COc3nc(NCC4(N(C)C)CCC4)c4cnc(-c5cc(F)c(F)c6sc(N)c(C#N)c56)cc4n3)CC2)C1
• InChI: InChI=1S/C35H42F2N8O2S/c1-20-14-45(21(2)16-46-15-20)18-34(8-9-34)19-47-33-42-27-11-26(22-10-25(36)29(37)30-28(22)23(12-38)31(39)48-30)40-13-24(27)32(43-33)41-17-35(44(3)4)6-5-7-35/h10-11,13,20-21H,5-9,14-19,39H2,1-4H3,(H,41,42,43)/t20-,21+/m0/s1
• InChIKey: JDFZRLLPBBHHRF-LEWJYISDSA-N
• XLogP: 6.05
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile (CID 170186462) is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile is C[C@@H]1COC[C@@H](C)N(CC2(COc3nc(NCC4(N(C)C)CCC4)c4cnc(-c5cc(F)c(F)c6sc(N)c(C#N)c56)cc4n3)CC2)C1.

What is the InChIKey of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is JDFZRLLPBBHHRF-LEWJYISDSA-N. The full InChI is InChI=1S/C35H42F2N8O2S/c1-20-14-45(21(2)16-46-15-20)18-34(8-9-34)19-47-33-42-27-11-26(22-10-25(36)29(37)30-28(22)23(12-38)31(39)48-30)40-13-24(27)32(43-33)41-17-35(44(3)4)6-5-7-35/h10-11,13,20-21H,5-9,14-19,39H2,1-4H3,(H,41,42,43)/t20-,21+/m0/s1.

What are the key properties of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 676.84 g/mol, XLogP of 6.05, 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]-2-[[1-[[(3R,6S)-3,6-dimethyl-1,4-oxazepan-4-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).