2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile

C37H45ClN8O2 — CID 175546792

About 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 175546792) has the molecular formula C37H45ClN8O2 and a molecular weight of 669.27 g/mol. Its IUPAC name is 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 175546792
• Molecular Formula: C37H45ClN8O2
• Molecular Weight: 669.27 g/mol
• Exact Mass: 668.34
• IUPAC Name: 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CNC4CC4)[C@@H](CC#N)C3)n1)CCCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C37H45ClN8O2/c1-43-19-5-9-29(43)25-48-37-41-32-24-44(33-12-3-8-26-7-2-11-31(38)35(26)33)20-6-10-30(32)36(42-37)45-21-22-46(28(23-45)16-17-39)34(47)13-4-18-40-27-14-15-27/h2-4,7-8,11-13,27-29,40H,5-6,9-10,14-16,18-25H2,1H3/b13-4+/t28-,29-/m0/s1
• InChIKey: IQJHFSMZAGFIIB-XOMFHBSPSA-N
• XLogP: 4.95
• TPSA: 100.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.27
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 175546792) is 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CNC4CC4)[C@@H](CC#N)C3)n1)CCCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is IQJHFSMZAGFIIB-XOMFHBSPSA-N. The full InChI is InChI=1S/C37H45ClN8O2/c1-43-19-5-9-29(43)25-48-37-41-32-24-44(33-12-3-8-26-7-2-11-31(38)35(26)33)20-6-10-30(32)36(42-37)45-21-22-46(28(23-45)16-17-39)34(47)13-4-18-40-27-14-15-27/h2-4,7-8,11-13,27-29,40H,5-6,9-10,14-16,18-25H2,1H3/b13-4+/t28-,29-/m0/s1.

What are the key properties of 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 669.27 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-[(E)-4-(cyclopropylamino)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175546792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).