5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile

C19H17N7O2S — CID 135129217

IUPAC5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile
SMILESCn1cc(-n2ccc3nc(Nc4ccc(C#N)s4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C19H17N7O2S/c1-25-10-12(9-21-25)26-6-4-15-17(26)18(28-13-5-7-27-11-13)24-19(22-15)23-16-3-2-14(8-20)29-16/h2-4,6,9-10,13H,5,7,11H2,1H3,(H,22,23,24)/t13-/m0/s1
InChIKeyNCGCKTUTGIZBNU-ZDUSSCGKSA-N
MW407.46 g/mol
LogP3.00
Rot. Bonds5

About 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile

5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile (PubChem CID 135129217) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile
PubChem CID135129217
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile
SMILESCn1cc(-n2ccc3nc(Nc4ccc(C#N)s4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C19H17N7O2S/c1-25-10-12(9-21-25)26-6-4-15-17(26)18(28-13-5-7-27-11-13)24-19(22-15)23-16-3-2-14(8-20)29-16/h2-4,6,9-10,13H,5,7,11H2,1H3,(H,22,23,24)/t13-/m0/s1
InChIKeyNCGCKTUTGIZBNU-ZDUSSCGKSA-N
XLogP3.00
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
The IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile (CID 135129217) is 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile is Cn1cc(-n2ccc3nc(Nc4ccc(C#N)s4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
The InChIKey is NCGCKTUTGIZBNU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N7O2S/c1-25-10-12(9-21-25)26-6-4-15-17(26)18(28-13-5-7-27-11-13)24-19(22-15)23-16-3-2-14(8-20)29-16/h2-4,6,9-10,13H,5,7,11H2,1H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile?
5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile has a molecular weight of 407.46 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile is sourced from PubChem (CID 135129217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).