2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

C19H22N6OS — CID 91961949

IUPAC2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
SMILESCc1nc(Nc2sc3c(c2C#N)CCC3)c2c(n1)NC(CC(C)C)C(=O)N2
InChIInChI=1S/C19H22N6OS/c1-9(2)7-13-18(26)24-15-16(23-13)21-10(3)22-17(15)25-19-12(8-20)11-5-4-6-14(11)27-19/h9,13H,4-7H2,1-3H3,(H,24,26)(H2,21,22,23,25)
InChIKeyCZFWATXSIHSDCD-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.73
Rot. Bonds4

About 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (PubChem CID 91961949) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
PubChem CID91961949
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
SMILESCc1nc(Nc2sc3c(c2C#N)CCC3)c2c(n1)NC(CC(C)C)C(=O)N2
InChIInChI=1S/C19H22N6OS/c1-9(2)7-13-18(26)24-15-16(23-13)21-10(3)22-17(15)25-19-12(8-20)11-5-4-6-14(11)27-19/h9,13H,4-7H2,1-3H3,(H,24,26)(H2,21,22,23,25)
InChIKeyCZFWATXSIHSDCD-UHFFFAOYSA-N
XLogP3.73
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 91961947
2-methyl-7-(2-methylpropyl)-4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
CID 91961966
2-methyl-7-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-7,8-dihydro-5H-pteridin-6-one
CID 91961989
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4092567
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 1230627
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylbutanamide
CID 65229189
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(ethylamino)-2-methylpropanamide
CID 62839281
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4S)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2579535
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4R)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2579530
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4881599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (CID 91961949) is 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is Cc1nc(Nc2sc3c(c2C#N)CCC3)c2c(n1)NC(CC(C)C)C(=O)N2.
What is the InChIKey of 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The InChIKey is CZFWATXSIHSDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-9(2)7-13-18(26)24-15-16(23-13)21-10(3)22-17(15)25-19-12(8-20)11-5-4-6-14(11)27-19/h9,13H,4-7H2,1-3H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile has a molecular weight of 382.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 91961949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).