N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide

C31H39N7O2S — CID 174073240

IUPACN'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide
SMILESCC(Oc1nccc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N=CN(C)C)c(C#N)c23)n1)C12CCCN1CCC2
InChIInChI=1S/C31H39N7O2S/c1-20(31-13-6-16-38(31)17-7-14-31)40-29-34-15-10-23(36-29)26(39)21-8-4-11-30(27(21)33)12-5-9-24-25(30)22(18-32)28(41-24)35-19-37(2)3/h10,15,19-20H,4-9,11-14,16-17,33H2,1-3H3/t20?,30-/m0/s1
InChIKeyQZXVTRAAKMVMAW-QOWRFBDLSA-N
MW573.77 g/mol
LogP4.88
Rot. Bonds7

About N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide

N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 174073240) has the molecular formula C31H39N7O2S and a molecular weight of 573.77 g/mol. Its IUPAC name is N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide
PubChem CID174073240
Molecular FormulaC31H39N7O2S
Molecular Weight573.77 g/mol
Exact Mass573.29
IUPAC NameN'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide
SMILESCC(Oc1nccc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N=CN(C)C)c(C#N)c23)n1)C12CCCN1CCC2
InChIInChI=1S/C31H39N7O2S/c1-20(31-13-6-16-38(31)17-7-14-31)40-29-34-15-10-23(36-29)26(39)21-8-4-11-30(27(21)33)12-5-9-24-25(30)22(18-32)28(41-24)35-19-37(2)3/h10,15,19-20H,4-9,11-14,16-17,33H2,1-3H3/t20?,30-/m0/s1
InChIKeyQZXVTRAAKMVMAW-QOWRFBDLSA-N
XLogP4.88
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide (CID 174073240) is N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide is CC(Oc1nccc(C(=O)C2=C(N)[C@@]3(CCC2)CCCc2sc(N=CN(C)C)c(C#N)c23)n1)C12CCCN1CCC2.
What is the InChIKey of N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is QZXVTRAAKMVMAW-QOWRFBDLSA-N. The full InChI is InChI=1S/C31H39N7O2S/c1-20(31-13-6-16-38(31)17-7-14-31)40-29-34-15-10-23(36-29)26(39)21-8-4-11-30(27(21)33)12-5-9-24-25(30)22(18-32)28(41-24)35-19-37(2)3/h10,15,19-20H,4-9,11-14,16-17,33H2,1-3H3/t20?,30-/m0/s1.
What are the key properties of N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 573.77 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 174073240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).