4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine

C28H34N6O3S2 — CID 169032774

IUPAC4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine
SMILESCc1cccc(-c2ccn(-c3cc(N4CCOCC4)c4sc(CN5CCN(S(C)(=O)=O)CC5)c(C)c4n3)n2)c1
InChIInChI=1S/C28H34N6O3S2/c1-20-5-4-6-22(17-20)23-7-8-34(30-23)26-18-24(32-13-15-37-16-14-32)28-27(29-26)21(2)25(38-28)19-31-9-11-33(12-10-31)39(3,35)36/h4-8,17-18H,9-16,19H2,1-3H3
InChIKeyGKBUALLCIKMFRA-UHFFFAOYSA-N
MW566.75 g/mol
LogP3.68
Rot. Bonds6

About 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine

4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine (PubChem CID 169032774) has the molecular formula C28H34N6O3S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine.

Molecular Properties

Compound Name4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine
PubChem CID169032774
Molecular FormulaC28H34N6O3S2
Molecular Weight566.75 g/mol
Exact Mass566.21
IUPAC Name4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine
SMILESCc1cccc(-c2ccn(-c3cc(N4CCOCC4)c4sc(CN5CCN(S(C)(=O)=O)CC5)c(C)c4n3)n2)c1
InChIInChI=1S/C28H34N6O3S2/c1-20-5-4-6-22(17-20)23-7-8-34(30-23)26-18-24(32-13-15-37-16-14-32)28-27(29-26)21(2)25(38-28)19-31-9-11-33(12-10-31)39(3,35)36/h4-8,17-18H,9-16,19H2,1-3H3
InChIKeyGKBUALLCIKMFRA-UHFFFAOYSA-N
XLogP3.68
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-dimethyl-1-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridin-2-yl]piperidin-4-amine
CID 169032630
4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-propyl-5H-cyclopenta[b]pyridin-4-yl]morpholine
CID 167250067
4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 172568284
5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-yl-N-(oxolan-3-yl)thieno[3,2-b]pyridine-2-carboxamide
CID 169032571
4-[5-[3-(2-methyl-4-pyridinyl)pyrazol-1-yl]-2-(morpholin-4-ylmethyl)thieno[3,2-b]pyridin-7-yl]morpholine
CID 169032693
5-[3-(3-methylphenyl)pyrazol-1-yl]-N-(1-methylpyrrolidin-3-yl)-7-morpholin-4-ylthieno[3,2-b]pyridine-2-carboxamide
CID 169032761
N-methyl-N-[1-[[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 163266595
4-[2-(chloromethyl)-5-[3-(3-methylphenyl)pyrazol-1-yl]-1H-imidazo[4,5-b]pyridin-7-yl]morpholine
CID 169032485
4-[4-[3-(3-methylphenyl)pyrazol-1-yl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-6-yl]morpholine
CID 172568696
4-[2-(2-methoxyethyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156831967
4-[3-(azetidin-3-ylmethyl)-5-[3-(3-methylphenyl)pyrazol-1-yl]imidazo[4,5-b]pyridin-7-yl]morpholine
CID 172568691
5-[5-[3-(3-methylphenyl)pyrazol-1-yl]-7-morpholin-4-ylimidazo[4,5-b]pyridin-3-yl]-1,3-diazinan-2-one
CID 172568603

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine?
The IUPAC name of 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine (CID 169032774) is 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine.
What is the SMILES notation for 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine?
The canonical SMILES for 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine is Cc1cccc(-c2ccn(-c3cc(N4CCOCC4)c4sc(CN5CCN(S(C)(=O)=O)CC5)c(C)c4n3)n2)c1.
What is the InChIKey of 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine?
The InChIKey is GKBUALLCIKMFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S2/c1-20-5-4-6-22(17-20)23-7-8-34(30-23)26-18-24(32-13-15-37-16-14-32)28-27(29-26)21(2)25(38-28)19-31-9-11-33(12-10-31)39(3,35)36/h4-8,17-18H,9-16,19H2,1-3H3.
What are the key properties of 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine?
4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine has a molecular weight of 566.75 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine is sourced from PubChem (CID 169032774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).