2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine

C26H28N6OS2 — CID 167341563

IUPAC2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCN1CCN(c2ncc(-c3cc(-c4ccccc4)c4c(N)c([S@@](=O)C5CCC5)sc4n3)cn2)CC1
InChIInChI=1S/C26H28N6OS2/c1-31-10-12-32(13-11-31)26-28-15-18(16-29-26)21-14-20(17-6-3-2-4-7-17)22-23(27)25(34-24(22)30-21)35(33)19-8-5-9-19/h2-4,6-7,14-16,19H,5,8-13,27H2,1H3/t35-/m0/s1
InChIKeyQFODMRWKGKPUKR-DHUJRADRSA-N
MW504.69 g/mol
LogP4.41
Rot. Bonds5

About 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine

2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 167341563) has the molecular formula C26H28N6OS2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID167341563
Molecular FormulaC26H28N6OS2
Molecular Weight504.69 g/mol
Exact Mass504.18
IUPAC Name2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCN1CCN(c2ncc(-c3cc(-c4ccccc4)c4c(N)c([S@@](=O)C5CCC5)sc4n3)cn2)CC1
InChIInChI=1S/C26H28N6OS2/c1-31-10-12-32(13-11-31)26-28-15-18(16-29-26)21-14-20(17-6-3-2-4-7-17)22-23(27)25(34-24(22)30-21)35(33)19-8-5-9-19/h2-4,6-7,14-16,19H,5,8-13,27H2,1H3/t35-/m0/s1
InChIKeyQFODMRWKGKPUKR-DHUJRADRSA-N
XLogP4.41
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyclobutylsulfinyl-6-[2-(oxan-4-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 167341493
6-(2-aminopyrimidin-5-yl)-2-cyclobutylsulfinyl-4-(1-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-amine
CID 167341457
6-(2-aminopyrimidin-5-yl)-2-cyclobutylsulfinyl-4-(5-fluoro-3-pyridinyl)thieno[2,3-b]pyridin-3-amine
CID 152908602
6-(2-aminopyrimidin-5-yl)-2-[(R)-cyclobutylsulfinyl]-4-[3-(dimethylamino)-1-methylpyrazol-5-yl]thieno[2,3-b]pyridin-3-amine
CID 151226161
2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
CID 176759637
2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
CID 167341504
2-butylsulfinyl-6-[2-(methylamino)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485864
6-(6-amino-3-pyridinyl)-2-[(S)-butylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 142485859
6-(4-methoxyphenyl)-2-methylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
CID 3332648
2-[[5-[3-amino-2-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
CID 167341638
6-(4-methylpiperazin-1-yl)-11,13-diphenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 10575019
5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide
CID 162728487

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine (CID 167341563) is 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine is CN1CCN(c2ncc(-c3cc(-c4ccccc4)c4c(N)c([S@@](=O)C5CCC5)sc4n3)cn2)CC1.
What is the InChIKey of 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is QFODMRWKGKPUKR-DHUJRADRSA-N. The full InChI is InChI=1S/C26H28N6OS2/c1-31-10-12-32(13-11-31)26-28-15-18(16-29-26)21-14-20(17-6-3-2-4-7-17)22-23(27)25(34-24(22)30-21)35(33)19-8-5-9-19/h2-4,6-7,14-16,19H,5,8-13,27H2,1H3/t35-/m0/s1.
What are the key properties of 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine?
2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 504.69 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclobutylsulfinyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 167341563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).