2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C37H37ClF2N8O2S — CID 170619132

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170619132) has the molecular formula C37H37ClF2N8O2S and a molecular weight of 731.27 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170619132
• Molecular Formula: C37H37ClF2N8O2S
• Molecular Weight: 731.27 g/mol
• Exact Mass: 730.24
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CCC1CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C(F)=C/c1nccs1
• InChI: InChI=1S/C37H37ClF2N8O2S/c38-28-6-1-4-24-5-2-7-31(33(24)28)45-14-9-27-30(22-45)43-36(50-23-37-10-3-13-47(37)20-25(39)19-37)44-34(27)46-15-16-48(26(21-46)8-11-41)35(49)29(40)18-32-42-12-17-51-32/h1-2,4-7,12,17-18,25-26H,3,8-10,13-16,19-23H2/b29-18-/t25?,26?,37-/m0/s1
• InChIKey: OTOCUWKHOODNIA-VASGEPMLSA-N
• XLogP: 6.20
• TPSA: 101.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.27
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 170619132) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is N#CCC1CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C(F)=C/c1nccs1.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is OTOCUWKHOODNIA-VASGEPMLSA-N. The full InChI is InChI=1S/C37H37ClF2N8O2S/c38-28-6-1-4-24-5-2-7-31(33(24)28)45-14-9-27-30(22-45)43-36(50-23-37-10-3-13-47(37)20-25(39)19-37)44-34(27)46-15-16-48(26(21-46)8-11-41)35(49)29(40)18-32-42-12-17-51-32/h1-2,4-7,12,17-18,25-26H,3,8-10,13-16,19-23H2/b29-18-/t25?,26?,37-/m0/s1.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 731.27 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170619132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).