2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

C30H37N9O2S — CID 170601454

About 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 170601454) has the molecular formula C30H37N9O2S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 170601454
• Molecular Formula: C30H37N9O2S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: N#Cc1c(N2C[C@H]3CC[C@@H](C2)N3)nc(OCC2(CN3CCOCC3)CC2)nc1N1CC2(CCc3sc(N)c(C#N)c32)C1
• InChI: InChI=1S/C30H37N9O2S/c31-11-21-24-23(42-25(21)33)3-4-30(24)16-39(17-30)27-22(12-32)26(38-13-19-1-2-20(14-38)34-19)35-28(36-27)41-18-29(5-6-29)15-37-7-9-40-10-8-37/h19-20,34H,1-10,13-18,33H2/t19-,20+
• InChIKey: VAHFGDVUTSNMHO-BGYRXZFFSA-N
• XLogP: 2.00
• TPSA: 139.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (CID 170601454) is 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is N#Cc1c(N2C[C@H]3CC[C@@H](C2)N3)nc(OCC2(CN3CCOCC3)CC2)nc1N1CC2(CCc3sc(N)c(C#N)c32)C1.

What is the InChIKey of 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is VAHFGDVUTSNMHO-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H37N9O2S/c31-11-21-24-23(42-25(21)33)3-4-30(24)16-39(17-30)27-22(12-32)26(38-13-19-1-2-20(14-38)34-19)35-28(36-27)41-18-29(5-6-29)15-37-7-9-40-10-8-37/h19-20,34H,1-10,13-18,33H2/t19-,20+.

What are the key properties of 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 587.75 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 170601454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).