(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C25H31ClN6O2S — CID 174073470

About (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 174073470) has the molecular formula C25H31ClN6O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 174073470
• Molecular Formula: C25H31ClN6O2S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.19
• IUPAC Name: (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCCC(C(=O)c1nc(Cl)cc(OC[C@@H]2CCCN2C)n1)=C(N)[C@H]1CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C25H31ClN6O2S/c1-3-6-16(22(28)15-8-4-9-18-21(15)17(12-27)24(29)35-18)23(33)25-30-19(26)11-20(31-25)34-13-14-7-5-10-32(14)2/h11,14-15H,3-10,13,28-29H2,1-2H3/t14-,15-/m0/s1
• InChIKey: JRSFZYVVUBIUCK-GJZGRUSLSA-N
• XLogP: 4.43
• TPSA: 131.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
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 (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 174073470) is (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCC(C(=O)c1nc(Cl)cc(OC[C@@H]2CCCN2C)n1)=C(N)[C@H]1CCCc2sc(N)c(C#N)c21.

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

The InChIKey is JRSFZYVVUBIUCK-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H31ClN6O2S/c1-3-6-16(22(28)15-8-4-9-18-21(15)17(12-27)24(29)35-18)23(33)25-30-19(26)11-20(31-25)34-13-14-7-5-10-32(14)2/h11,14-15H,3-10,13,28-29H2,1-2H3/t14-,15-/m0/s1.

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

(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 515.08 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174073470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).