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

C21H31N5S — CID 167460666

IUPACmethyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
SMILESC=C/N=C(\SC)c1cn(C2CCC([C@H](C)CCCNC)C2)c2ncncc12
InChIInChI=1S/C21H31N5S/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/h5,12-17,22H,1,6-11H2,2-4H3/b24-21-/t15-,16?,17?/m1/s1
InChIKeyIQLBZFBRDYCRAW-YWGYIMOXSA-N
MW385.58 g/mol
LogP4.66
Rot. Bonds8

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-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate (PubChem CID 167460666) has the molecular formula C21H31N5S and a molecular weight of 385.58 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.

Molecular Properties

Compound Namemethyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
PubChem CID167460666
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Namemethyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate
SMILESC=C/N=C(\SC)c1cn(C2CCC([C@H](C)CCCNC)C2)c2ncncc12
InChIInChI=1S/C21H31N5S/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/h5,12-17,22H,1,6-11H2,2-4H3/b24-21-/t15-,16?,17?/m1/s1
InChIKeyIQLBZFBRDYCRAW-YWGYIMOXSA-N
XLogP4.66
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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?
The IUPAC name of methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate (CID 167460666) is methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]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?
The canonical SMILES for methyl N-ethenyl-7-[3-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate is 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?
The InChIKey is IQLBZFBRDYCRAW-YWGYIMOXSA-N. The full InChI is InChI=1S/C21H31N5S/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/h5,12-17,22H,1,6-11H2,2-4H3/b24-21-/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-[(2R)-5-(methylamino)pentan-2-yl]cyclopentyl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioate has a molecular weight of 385.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 167460666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).