N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide

C25H31N7O3S2 — CID 11599141

IUPACN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIInChI=1S/C25H31N7O3S2/c1-30(37(2,33)34)17-6-8-31(9-7-17)16-18-14-22-23(36-18)25(32-10-12-35-13-11-32)28-24(27-22)19-4-3-5-21-20(19)15-26-29-21/h3-5,14-15,17H,6-13,16H2,1-2H3,(H,26,29)
InChIKeyDTFDEKFILXLBIA-UHFFFAOYSA-N
MW541.70 g/mol
LogP2.93
Rot. Bonds6

About N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 11599141) has the molecular formula C25H31N7O3S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID11599141
Molecular FormulaC25H31N7O3S2
Molecular Weight541.70 g/mol
Exact Mass541.19
IUPAC NameN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIInChI=1S/C25H31N7O3S2/c1-30(37(2,33)34)17-6-8-31(9-7-17)16-18-14-22-23(36-18)25(32-10-12-35-13-11-32)28-24(27-22)19-4-3-5-21-20(19)15-26-29-21/h3-5,14-15,17H,6-13,16H2,1-2H3,(H,26,29)
InChIKeyDTFDEKFILXLBIA-UHFFFAOYSA-N
XLogP2.93
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Pictilisib
CID 17755052
1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
CID 58441401
2-(1H-Indazol-4-yl)-6-(4-methyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11532472
2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023743
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
Pictilisib Bismesylate
CID 56972143
2-(1H-indazol-6-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023744
4-[6-[[(5aS,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137635017
4-[6-[[(5aR,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137648826
4-[6-[[(5aS,9aR)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 155551405
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-2-methoxy-N-methylacetamide
CID 11562853
2-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 11584055

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 11599141) is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is DTFDEKFILXLBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S2/c1-30(37(2,33)34)17-6-8-31(9-7-17)16-18-14-22-23(36-18)25(32-10-12-35-13-11-32)28-24(27-22)19-4-3-5-21-20(19)15-26-29-21/h3-5,14-15,17H,6-13,16H2,1-2H3,(H,26,29).
What are the key properties of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 541.70 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 11599141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).