2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C39H47ClN8O4S — CID 169127977

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127977) has the molecular formula C39H47ClN8O4S and a molecular weight of 759.38 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127977
• Molecular Formula: C39H47ClN8O4S
• Molecular Weight: 759.38 g/mol
• Exact Mass: 758.31
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C39H47ClN8O4S/c40-32-8-1-6-29-7-2-9-34(36(29)32)45-19-12-31-33(27-45)42-38(52-28-39-13-4-17-47(39)18-5-14-39)43-37(31)46-20-21-48(30(26-46)11-15-41)35(49)10-3-16-44-22-24-53(50,51)25-23-44/h1-3,6-10,30H,4-5,11-14,16-28H2/b10-3+/t30-/m0/s1
• InChIKey: AZCUWDPSLOIMLD-ZKBJDZFASA-N
• XLogP: 4.07
• TPSA: 126.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.38
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127977) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CCS(=O)(=O)CC1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is AZCUWDPSLOIMLD-ZKBJDZFASA-N. The full InChI is InChI=1S/C39H47ClN8O4S/c40-32-8-1-6-29-7-2-9-34(36(29)32)45-19-12-31-33(27-45)42-38(52-28-39-13-4-17-47(39)18-5-14-39)43-37(31)46-20-21-48(30(26-46)11-15-41)35(49)10-3-16-44-22-24-53(50,51)25-23-44/h1-3,6-10,30H,4-5,11-14,16-28H2/b10-3+/t30-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 759.38 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).