(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C32H44N7O2PS — CID 168911049

About (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168911049) has the molecular formula C32H44N7O2PS and a molecular weight of 621.79 g/mol. Its IUPAC name is (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168911049
• Molecular Formula: C32H44N7O2PS
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.30
• IUPAC Name: (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCC/C(C(=O)c1nc(OC[C@@H]2CCCN2C)cc(N2CCN(C)C3(CC3)C2)n1)=C(/N)[C@H]1CCCc2sc(P)c(C#N)c21
• InChI: InChI=1S/C32H44N7O2PS/c1-4-7-22(28(34)21-9-5-10-24-27(21)23(17-33)31(42)43-24)29(40)30-35-25(39-15-14-38(3)32(19-39)11-12-32)16-26(36-30)41-18-20-8-6-13-37(20)2/h16,20-21H,4-15,18-19,34,42H2,1-3H3/b28-22-/t20-,21-/m0/s1
• InChIKey: NYCNQLDOVDMNHL-CZGMXPATSA-N
• XLogP: 3.98
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168911049) is (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCC/C(C(=O)c1nc(OC[C@@H]2CCCN2C)cc(N2CCN(C)C3(CC3)C2)n1)=C(/N)[C@H]1CCCc2sc(P)c(C#N)c21.

What is the InChIKey of (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is NYCNQLDOVDMNHL-CZGMXPATSA-N. The full InChI is InChI=1S/C32H44N7O2PS/c1-4-7-22(28(34)21-9-5-10-24-27(21)23(17-33)31(42)43-24)29(40)30-35-25(39-15-14-38(3)32(19-39)11-12-32)16-26(36-30)41-18-20-8-6-13-37(20)2/h16,20-21H,4-15,18-19,34,42H2,1-3H3/b28-22-/t20-,21-/m0/s1.

What are the key properties of (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 621.79 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168911049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).