7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C23H26N8S — CID 176515294

IUPAC7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@@H](c1cccs1)c1c(C#N)c2cnc(Nc3cnn(C4CCN(C)CC4)c3)nc2n1C
InChIInChI=1S/C23H26N8S/c1-15(20-5-4-10-32-20)21-18(11-24)19-13-25-23(28-22(19)30(21)3)27-16-12-26-31(14-16)17-6-8-29(2)9-7-17/h4-5,10,12-15,17H,6-9H2,1-3H3,(H,25,27,28)/t15-/m0/s1
InChIKeyIPMUITNJBJIKJG-HNNXBMFYSA-N
MW446.58 g/mol
LogP4.26
Rot. Bonds5

About 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 176515294) has the molecular formula C23H26N8S and a molecular weight of 446.58 g/mol. Its IUPAC name is 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID176515294
Molecular FormulaC23H26N8S
Molecular Weight446.58 g/mol
Exact Mass446.20
IUPAC Name7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@@H](c1cccs1)c1c(C#N)c2cnc(Nc3cnn(C4CCN(C)CC4)c3)nc2n1C
InChIInChI=1S/C23H26N8S/c1-15(20-5-4-10-32-20)21-18(11-24)19-13-25-23(28-22(19)30(21)3)27-16-12-26-31(14-16)17-6-8-29(2)9-7-17/h4-5,10,12-15,17H,6-9H2,1-3H3,(H,25,27,28)/t15-/m0/s1
InChIKeyIPMUITNJBJIKJG-HNNXBMFYSA-N
XLogP4.26
TPSA87.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44546167
4-(1-Phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,10-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998031
4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
N-cyclopropyl-4-(6-(thiophen-2-yl)pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
CID 10286648
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224366
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224565
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362604
N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-[(4-methyl-2-pyridinyl)methyl]-1,2-thiazol-5-amine
CID 25145714
N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-[(3-methyl-2-pyridinyl)methyl]-1,2-thiazol-5-amine
CID 25145715
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 176515294) is 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C[C@@H](c1cccs1)c1c(C#N)c2cnc(Nc3cnn(C4CCN(C)CC4)c3)nc2n1C.
What is the InChIKey of 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is IPMUITNJBJIKJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N8S/c1-15(20-5-4-10-32-20)21-18(11-24)19-13-25-23(28-22(19)30(21)3)27-16-12-26-31(14-16)17-6-8-29(2)9-7-17/h4-5,10,12-15,17H,6-9H2,1-3H3,(H,25,27,28)/t15-/m0/s1.
What are the key properties of 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 446.58 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-[(1R)-1-thiophen-2-ylethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 176515294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).