4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

C27H29ClFN7S — CID 164709781

IUPAC4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C6CCCC6)ccnc5c4Cl)n3)nc2)CC1
InChIInChI=1S/C27H29ClFN7S/c1-2-35-11-13-36(14-12-35)18-7-8-21(31-15-18)33-27-32-16-20(29)23(34-27)26-22(28)24-25(37-26)19(9-10-30-24)17-5-3-4-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,31,32,33,34)
InChIKeyFITODFIOLMCESC-UHFFFAOYSA-N
MW538.10 g/mol
LogP6.48
Rot. Bonds6

About 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 164709781) has the molecular formula C27H29ClFN7S and a molecular weight of 538.10 g/mol. Its IUPAC name is 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID164709781
Molecular FormulaC27H29ClFN7S
Molecular Weight538.10 g/mol
Exact Mass537.19
IUPAC Name4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C6CCCC6)ccnc5c4Cl)n3)nc2)CC1
InChIInChI=1S/C27H29ClFN7S/c1-2-35-11-13-36(14-12-35)18-7-8-21(31-15-18)33-27-32-16-20(29)23(34-27)26-22(28)24-25(37-26)19(9-10-30-24)17-5-3-4-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,31,32,33,34)
InChIKeyFITODFIOLMCESC-UHFFFAOYSA-N
XLogP6.48
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.10
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine with MolForge

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Related Compounds

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
N-(4-(6-chloro-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883181
4-[4-(5-Chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 2796225
N4-[3-(dimethylamino)propyl]-N2-methyl-6-[6-(trifluoromethyl)-3-pyridyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 76328816
N-(6-(4-Ethylpiperazin-1-yl)pyridin-3-yl)-7-(quinolin-3-yl)thieno[3,2-d]pyrimidin-2-amine
CID 52931947
5-[3-(2-Chloro-4-fluorophenyl)thieno[3,2-b]pyridin-7-yl]pyrimidin-4-amine
CID 71544376
11,13-Dimethyl-6-piperazin-1-yl-4-pyridin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 89596243
6-(1,4-Diazepan-1-yl)-11,13-dimethyl-4-pyridin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 89596244
(2R)-1-N-(11,13-dimethyl-4-pyridin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)propane-1,2-diamine
CID 89596250
(2S)-1-N-(11,13-dimethyl-4-pyridin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)propane-1,2-diamine
CID 89596258
2-(3-fluoro-4-pyridinyl)-7-N-(2-methylphenyl)-4-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidine-4,7-diamine
CID 89596266

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 164709781) is 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C6CCCC6)ccnc5c4Cl)n3)nc2)CC1.
What is the InChIKey of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is FITODFIOLMCESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7S/c1-2-35-11-13-36(14-12-35)18-7-8-21(31-15-18)33-27-32-16-20(29)23(34-27)26-22(28)24-25(37-26)19(9-10-30-24)17-5-3-4-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,31,32,33,34).
What are the key properties of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 538.10 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 164709781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).