methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate

C41H58N10S2 — CID 167460664

IUPACmethyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
SMILESC=C/N=C(\SC)c1cn(C2CCC(C3CCCNC3)C2)c2ncncc12.C=C/N=C(\SC)c1cn(C2CCC([C@H](C)CCCNC)C2)c2ncncc12
InChIInChI=1S/C21H31N5S.C20H27N5S/c1-5-24-21(27-4)19-13-26(20-18(19)12-23-14-25-20)17-9-8-16(11-17)15(2)7-6-10-22-3;1-3-23-20(26-2)18-12-25(19-17(18)11-22-13-24-19)16-7-6-14(9-16)15-5-4-8-21-10-15/h5,12-17,22H,1,6-11H2,2-4H3;3,11-16,21H,1,4-10H2,2H3/b24-21-;23-20-/t15-,16?,17?;/m1./s1
InChIKeyXWGRHRZJXKYXGU-VDMNRDNZSA-N
MW755.12 g/mol
LogP8.69
Rot. Bonds12

About methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate

methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate (PubChem CID 167460664) has the molecular formula C41H58N10S2 and a molecular weight of 755.12 g/mol. Its IUPAC name is methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namemethyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
PubChem CID167460664
Molecular FormulaC41H58N10S2
Molecular Weight755.12 g/mol
Exact Mass754.43
IUPAC Namemethyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
SMILESC=C/N=C(\SC)c1cn(C2CCC(C3CCCNC3)C2)c2ncncc12.C=C/N=C(\SC)c1cn(C2CCC([C@H](C)CCCNC)C2)c2ncncc12
InChIInChI=1S/C21H31N5S.C20H27N5S/c1-5-24-21(27-4)19-13-26(20-18(19)12-23-14-25-20)17-9-8-16(11-17)15(2)7-6-10-22-3;1-3-23-20(26-2)18-12-25(19-17(18)11-22-13-24-19)16-7-6-14(9-16)15-5-4-8-21-10-15/h5,12-17,22H,1,6-11H2,2-4H3;3,11-16,21H,1,4-10H2,2H3/b24-21-;23-20-/t15-,16?,17?;/m1./s1
InChIKeyXWGRHRZJXKYXGU-VDMNRDNZSA-N
XLogP8.69
TPSA110.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.12
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate with MolForge

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Related Compounds

methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
CID 167460666
2-Chloro-7-(3-piperidin-4-ylcyclopentyl)-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 167462002
2-[7-(3-Piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazole
CID 167462161
ethenyl 4-amino-2-chloro-7-[3-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methylcyclopentyl]-N-methylpyrrolo[2,3-d]pyrimidine-5-carboximidothioate
CID 169642063
4-amino-2-chloro-7-[3-[1-(cyclopentylmethyl)piperidin-4-yl]cyclopentyl]-N-methylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 169642244
methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
CID 167460665

Frequently Asked Questions

What is the IUPAC name of methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
The IUPAC name of methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate (CID 167460664) is methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate.
What is the SMILES notation for methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
The canonical SMILES for methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate is C=C/N=C(\SC)c1cn(C2CCC(C3CCCNC3)C2)c2ncncc12.C=C/N=C(\SC)c1cn(C2CCC([C@H](C)CCCNC)C2)c2ncncc12.
What is the InChIKey of methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
The InChIKey is XWGRHRZJXKYXGU-VDMNRDNZSA-N. The full InChI is InChI=1S/C21H31N5S.C20H27N5S/c1-5-24-21(27-4)19-13-26(20-18(19)12-23-14-25-20)17-9-8-16(11-17)15(2)7-6-10-22-3;1-3-23-20(26-2)18-12-25(19-17(18)11-22-13-24-19)16-7-6-14(9-16)15-5-4-8-21-10-15/h5,12-17,22H,1,6-11H2,2-4H3;3,11-16,21H,1,4-10H2,2H3/b24-21-;23-20-/t15-,16?,17?;/m1./s1.
What are the key properties of methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate?
methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate has a molecular weight of 755.12 g/mol, XLogP of 8.69, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate;methyl N-ethenyl-7-(3-piperidin-3-ylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboximidothioate is sourced from PubChem (CID 167460664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).