(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

C31H40N6O3S — CID 174071412

IUPAC(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
SMILESC[C@H](Oc1cc(C2CCOCC2)nc(C(N)=C2CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C31H40N6O3S/c1-18(23-7-5-13-37(23)2)40-25-16-22(19-9-14-39-15-10-19)35-30(36-25)27(33)20-6-3-11-31(28(20)38)12-4-8-24-26(31)21(17-32)29(34)41-24/h16,18-19,23H,3-15,33-34H2,1-2H3/t18-,23-,31-/m0/s1
InChIKeyAXACFDMJTWWMQQ-WFVHDZLRSA-N
MW576.77 g/mol
LogP4.44
Rot. Bonds5

About (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (PubChem CID 174071412) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
PubChem CID174071412
Molecular FormulaC31H40N6O3S
Molecular Weight576.77 g/mol
Exact Mass576.29
IUPAC Name(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
SMILESC[C@H](Oc1cc(C2CCOCC2)nc(C(N)=C2CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C31H40N6O3S/c1-18(23-7-5-13-37(23)2)40-25-16-22(19-9-14-39-15-10-19)35-30(36-25)27(33)20-6-3-11-31(28(20)38)12-4-8-24-26(31)21(17-32)29(34)41-24/h16,18-19,23H,3-15,33-34H2,1-2H3/t18-,23-,31-/m0/s1
InChIKeyAXACFDMJTWWMQQ-WFVHDZLRSA-N
XLogP4.44
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?
The IUPAC name of (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (CID 174071412) is (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is C[C@H](Oc1cc(C2CCOCC2)nc(C(N)=C2CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?
The InChIKey is AXACFDMJTWWMQQ-WFVHDZLRSA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-18(23-7-5-13-37(23)2)40-25-16-22(19-9-14-39-15-10-19)35-30(36-25)27(33)20-6-3-11-31(28(20)38)12-4-8-24-26(31)21(17-32)29(34)41-24/h16,18-19,23H,3-15,33-34H2,1-2H3/t18-,23-,31-/m0/s1.
What are the key properties of (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?
(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile has a molecular weight of 576.77 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is sourced from PubChem (CID 174071412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).