2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane

C28H35ClN6O2S — CID 178105316

About 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane

2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane (PubChem CID 178105316) has the molecular formula C28H35ClN6O2S and a molecular weight of 555.15 g/mol. Its IUPAC name is 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane.

Molecular Properties

• Compound Name: 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane
• PubChem CID: 178105316
• Molecular Formula: C28H35ClN6O2S
• Molecular Weight: 555.15 g/mol
• Exact Mass: 554.22
• IUPAC Name: 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane
• SMILES: CC.CN1CCCC1COc1cc(Cl)nc(-c2noc3c2CCCCC32CCCc3sc(N)c(C#N)c32)n1
• InChI: InChI=1S/C26H29ClN6O2S.C2H6/c1-33-11-5-6-15(33)14-34-20-12-19(27)30-25(31-20)22-16-7-2-3-9-26(23(16)35-32-22)10-4-8-18-21(26)17(13-28)24(29)36-18;1-2/h12,15H,2-11,14,29H2,1H3;1-2H3
• InChIKey: KYTMRNMWGARKKW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 114.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.15
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane?

The IUPAC name of 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane (CID 178105316) is 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane.

What is the SMILES notation for 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane?

The canonical SMILES for 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane is CC.CN1CCCC1COc1cc(Cl)nc(-c2noc3c2CCCCC32CCCc3sc(N)c(C#N)c32)n1.

What is the InChIKey of 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane?

The InChIKey is KYTMRNMWGARKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2S.C2H6/c1-33-11-5-6-15(33)14-34-20-12-19(27)30-25(31-20)22-16-7-2-3-9-26(23(16)35-32-22)10-4-8-18-21(26)17(13-28)24(29)36-18;1-2/h12,15H,2-11,14,29H2,1H3;1-2H3.

What are the key properties of 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane?

2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane has a molecular weight of 555.15 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile;ethane is sourced from PubChem (CID 178105316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).