(4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C35H49N7O4S — CID 172612419

About (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 172612419) has the molecular formula C35H49N7O4S and a molecular weight of 663.89 g/mol. Its IUPAC name is (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 172612419
• Molecular Formula: C35H49N7O4S
• Molecular Weight: 663.89 g/mol
• Exact Mass: 663.36
• IUPAC Name: (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCCc1c([C@H]2CCCc3sc(N)c(C#N)c32)noc1-c1nc(OC[C@@H](C)CCCNC)c2c(n1)[C@@H](CCOC)CN(C1COC1)C2
• InChI: InChI=1S/C35H49N7O4S/c1-5-8-25-31(24-10-6-11-28-29(24)26(15-36)33(37)47-28)41-46-32(25)34-39-30-22(12-14-43-4)16-42(23-19-44-20-23)17-27(30)35(40-34)45-18-21(2)9-7-13-38-3/h21-24,38H,5-14,16-20,37H2,1-4H3/t21-,22-,24-/m0/s1
• InChIKey: XMGHWPRHWNZKIA-FIXSFTCYSA-N
• XLogP: 5.42
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.89
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 172612419) is (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCc1c([C@H]2CCCc3sc(N)c(C#N)c32)noc1-c1nc(OC[C@@H](C)CCCNC)c2c(n1)[C@@H](CCOC)CN(C1COC1)C2.

What is the InChIKey of (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is XMGHWPRHWNZKIA-FIXSFTCYSA-N. The full InChI is InChI=1S/C35H49N7O4S/c1-5-8-25-31(24-10-6-11-28-29(24)26(15-36)33(37)47-28)41-46-32(25)34-39-30-22(12-14-43-4)16-42(23-19-44-20-23)17-27(30)35(40-34)45-18-21(2)9-7-13-38-3/h21-24,38H,5-14,16-20,37H2,1-4H3/t21-,22-,24-/m0/s1.

What are the key properties of (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 663.89 g/mol, XLogP of 5.42, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[5-[(8S)-8-(2-methoxyethyl)-4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172612419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).