2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile

C26H27FN8S — CID 164709760

IUPAC2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)C)ccnc5c4C#N)n3)nc2)CC1
InChIInChI=1S/C26H27FN8S/c1-4-34-9-11-35(12-10-34)17-5-6-21(30-14-17)32-26-31-15-20(27)23(33-26)25-19(13-28)22-24(36-25)18(16(2)3)7-8-29-22/h5-8,14-16H,4,9-12H2,1-3H3,(H,30,31,32,33)
InChIKeyUMHOURMNNAIWJN-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.17
Rot. Bonds6

About 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile

2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 164709760) has the molecular formula C26H27FN8S and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile
PubChem CID164709760
Molecular FormulaC26H27FN8S
Molecular Weight502.62 g/mol
Exact Mass502.21
IUPAC Name2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)C)ccnc5c4C#N)n3)nc2)CC1
InChIInChI=1S/C26H27FN8S/c1-4-34-9-11-35(12-10-34)17-5-6-21(30-14-17)32-26-31-15-20(27)23(33-26)25-19(13-28)22-24(36-25)18(16(2)3)7-8-29-22/h5-8,14-16H,4,9-12H2,1-3H3,(H,30,31,32,33)
InChIKeyUMHOURMNNAIWJN-UHFFFAOYSA-N
XLogP5.17
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile with MolForge

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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
2-(1,4''-Bipiperidin-1''-yl)-6-(6-fluoropyridin-3-yl)thiazolo[4,5-c]pyridine
CID 45482756
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
CID 164609501
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164616904
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine
CID 164624174
N4-[3-(dimethylamino)propyl]-N2-methyl-6-[6-(trifluoromethyl)-3-pyridyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 76328816
2-(1,4''-Bipiperidin-1''-yl)-6-(2-fluoropyridin-3-yl)thiazolo[4,5-c]pyridine
CID 45482680
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-c]pyridin-6-yl)nicotinonitrile
CID 45482693
5-(2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-c]pyridin-6-yl)pyridin-2-amine
CID 45482746
2-(1,4''-Bipiperidin-1''-yl)-6-(2-fluoropyridin-4-yl)thiazolo[4,5-c]pyridine
CID 45482770
4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-(p-tolyl)piperazine-1-carboxamide
CID 46916382
CID 141760869
CID 141760869

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile (CID 164709760) is 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)C)ccnc5c4C#N)n3)nc2)CC1.
What is the InChIKey of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is UMHOURMNNAIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8S/c1-4-34-9-11-35(12-10-34)17-5-6-21(30-14-17)32-26-31-15-20(27)23(33-26)25-19(13-28)22-24(36-25)18(16(2)3)7-8-29-22/h5-8,14-16H,4,9-12H2,1-3H3,(H,30,31,32,33).
What are the key properties of 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile?
2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 502.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-propan-2-ylthieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 164709760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).