(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C29H34N8O3S — CID 168909606

About (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168909606) has the molecular formula C29H34N8O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168909606
• Molecular Formula: C29H34N8O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.25
• IUPAC Name: (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCC/C(C(=O)[C@H]1CCCc2sc(N)c(C#N)c21)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(Oc2cncnc2)n1
• InChI: InChI=1S/C29H34N8O3S/c1-3-6-20(27(38)19-8-4-9-22-25(19)21(12-30)28(32)41-22)26(31)29-35-23(39-15-17-7-5-10-37(17)2)11-24(36-29)40-18-13-33-16-34-14-18/h11,13-14,16-17,19H,3-10,15,31-32H2,1-2H3/b26-20-/t17-,19-/m0/s1
• InChIKey: UMPVNMPUPUJXTC-FPBCZCODSA-N
• XLogP: 4.21
• TPSA: 166.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168909606) is (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCC/C(C(=O)[C@H]1CCCc2sc(N)c(C#N)c21)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(Oc2cncnc2)n1.

What is the InChIKey of (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is UMPVNMPUPUJXTC-FPBCZCODSA-N. The full InChI is InChI=1S/C29H34N8O3S/c1-3-6-20(27(38)19-8-4-9-22-25(19)21(12-30)28(32)41-22)26(31)29-35-23(39-15-17-7-5-10-37(17)2)11-24(36-29)40-18-13-33-16-34-14-18/h11,13-14,16-17,19H,3-10,15,31-32H2,1-2H3/b26-20-/t17-,19-/m0/s1.

What are the key properties of (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 574.71 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168909606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).