5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide

C18H19N7O2S — CID 137285077

IUPAC5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide
SMILESCCCNC(=O)c1csc(Nc2nc3ccn(-c4cnn(C)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H19N7O2S/c1-3-5-19-16(26)11-7-14(28-10-11)22-18-21-13-4-6-25(15(13)17(27)23-18)12-8-20-24(2)9-12/h4,6-10H,3,5H2,1-2H3,(H,19,26)(H2,21,22,23,27)
InChIKeyVDCONATVLBUFBM-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.39
Rot. Bonds6

About 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide

5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide (PubChem CID 137285077) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide
PubChem CID137285077
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide
SMILESCCCNC(=O)c1csc(Nc2nc3ccn(-c4cnn(C)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C18H19N7O2S/c1-3-5-19-16(26)11-7-14(28-10-11)22-18-21-13-4-6-25(15(13)17(27)23-18)12-8-20-24(2)9-12/h4,6-10H,3,5H2,1-2H3,(H,19,26)(H2,21,22,23,27)
InChIKeyVDCONATVLBUFBM-UHFFFAOYSA-N
XLogP2.39
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-methyl-4-[4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049449
2-[5-methyl-4-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049488
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 137049532
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049566
2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049601
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile
CID 137049658
2-[5-methyl-4-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049683
2-[5-methyl-4-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049828
2-[5-methyl-4-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049830
2-[5-methyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128014
2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049052
2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049171

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide?
The IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide (CID 137285077) is 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide.
What is the SMILES notation for 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide?
The canonical SMILES for 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide is CCCNC(=O)c1csc(Nc2nc3ccn(-c4cnn(C)c4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide?
The InChIKey is VDCONATVLBUFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-3-5-19-16(26)11-7-14(28-10-11)22-18-21-13-4-6-25(15(13)17(27)23-18)12-8-20-24(2)9-12/h4,6-10H,3,5H2,1-2H3,(H,19,26)(H2,21,22,23,27).
What are the key properties of 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide?
5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-methylpyrazol-4-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-propylthiophene-3-carboxamide is sourced from PubChem (CID 137285077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).