4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

C26H31FN8S — CID 164709759

IUPAC4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(nc(C)n5C5CCC5)c4C)n3)nc2)CC1
InChIInChI=1S/C26H31FN8S/c1-4-33-10-12-34(13-11-33)19-8-9-21(28-14-19)31-26-29-15-20(27)23(32-26)24-16(2)22-25(36-24)35(17(3)30-22)18-6-5-7-18/h8-9,14-15,18H,4-7,10-13H2,1-3H3,(H,28,29,31,32)
InChIKeyRTTYCUOOYRNWHF-UHFFFAOYSA-N
MW506.66 g/mol
LogP5.32
Rot. Bonds6

About 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 164709759) has the molecular formula C26H31FN8S and a molecular weight of 506.66 g/mol. Its IUPAC name is 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID164709759
Molecular FormulaC26H31FN8S
Molecular Weight506.66 g/mol
Exact Mass506.24
IUPAC Name4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(nc(C)n5C5CCC5)c4C)n3)nc2)CC1
InChIInChI=1S/C26H31FN8S/c1-4-33-10-12-34(13-11-33)19-8-9-21(28-14-19)31-26-29-15-20(27)23(32-26)24-16(2)22-25(36-24)35(17(3)30-22)18-6-5-7-18/h8-9,14-15,18H,4-7,10-13H2,1-3H3,(H,28,29,31,32)
InChIKeyRTTYCUOOYRNWHF-UHFFFAOYSA-N
XLogP5.32
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine with MolForge

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Related Compounds

5-(2-chloro-5-fluoropyrimidin-4-yl)-3-cyclopentyl-2,6-dimethylthieno[2,3-d]imidazole
CID 164709946
4-(3-cyclopropyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 130310821
(2S)-1-[4-[6-[[4-(3-cyclopentyl-2-methylimidazol-4-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 68974233
4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 164709719
4-(3-cyclopentyl-2,7-dimethylbenzimidazol-5-yl)-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoropyrimidin-2-amine;N-[5-[4-(diethylamino)piperidin-1-yl]-6-methyl-2-pyridinyl]-4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoropyrimidin-2-amine;4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(1-ethylpiperidin-4-yl)sulfanyl-2-pyridinyl]pyrimidin-2-amine
CID 158749849
6-(4-ethylpiperazin-1-yl)-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]quinolin-2-amine
CID 118700791
2-[4-[6-[(8-cyclopentyl-6-formyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetic acid
CID 178071399
8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
CID 137497314
N-[5-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859766
1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
CID 118859726
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-amine
CID 163381263

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 164709759) is 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(nc(C)n5C5CCC5)c4C)n3)nc2)CC1.
What is the InChIKey of 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is RTTYCUOOYRNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8S/c1-4-33-10-12-34(13-11-33)19-8-9-21(28-14-19)31-26-29-15-20(27)23(32-26)24-16(2)22-25(36-24)35(17(3)30-22)18-6-5-7-18/h8-9,14-15,18H,4-7,10-13H2,1-3H3,(H,28,29,31,32).
What are the key properties of 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 506.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclobutyl-2,6-dimethylthieno[2,3-d]imidazol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 164709759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).