4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C23H29N7O3S2 — CID 123871024

IUPAC4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(C4CC=Cc5[nH]ncc54)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2,4,13-14,17H,3,5-12,15H2,1H3,(H,24,27)
InChIKeyCCFUTQPLXLCXHW-UHFFFAOYSA-N
MW515.67 g/mol
LogP1.88
Rot. Bonds5

About 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 123871024) has the molecular formula C23H29N7O3S2 and a molecular weight of 515.67 g/mol. Its IUPAC name is 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID123871024
Molecular FormulaC23H29N7O3S2
Molecular Weight515.67 g/mol
Exact Mass515.18
IUPAC Name4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(C4CC=Cc5[nH]ncc54)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2,4,13-14,17H,3,5-12,15H2,1H3,(H,24,27)
InChIKeyCCFUTQPLXLCXHW-UHFFFAOYSA-N
XLogP1.88
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

4-[2-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59582499
[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]hydrazine
CID 66553869
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
4-[2-(2-methyl-3H-benzimidazol-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24995106
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
4-[2-chloro-6-[[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 87209439
5-[6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 58233915
4-[2-(1H-indazol-4-yl)-6-[[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59688524
4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59688554
6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thieno[3,2-d]pyrimidin-2-amine
CID 66553871
1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylpiperidine-4-sulfonamide
CID 24994183

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 123871024) is 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CS(=O)(=O)N1CCN(Cc2cc3nc(C4CC=Cc5[nH]ncc54)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is CCFUTQPLXLCXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2,4,13-14,17H,3,5-12,15H2,1H3,(H,24,27).
What are the key properties of 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 515.67 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dihydro-1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 123871024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).