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

C23H27N7O3S2 — CID 142703928

IUPAC2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cc3ncnc(N4CCOC(c5cccc6[nH]ncc56)C4)c3s2)CC1
InChIInChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)13-16-11-20-22(34-16)23(25-15-24-20)29-9-10-33-21(14-29)17-3-2-4-19-18(17)12-26-27-19/h2-4,11-12,15,21H,5-10,13-14H2,1H3,(H,26,27)
InChIKeyBNGWGEKATLODRG-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.22
Rot. Bonds5

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

2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 142703928) has the molecular formula C23H27N7O3S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID142703928
Molecular FormulaC23H27N7O3S2
Molecular Weight513.65 g/mol
Exact Mass513.16
IUPAC Name2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cc3ncnc(N4CCOC(c5cccc6[nH]ncc56)C4)c3s2)CC1
InChIInChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)13-16-11-20-22(34-16)23(25-15-24-20)29-9-10-33-21(14-29)17-3-2-4-19-18(17)12-26-27-19/h2-4,11-12,15,21H,5-10,13-14H2,1H3,(H,26,27)
InChIKeyBNGWGEKATLODRG-UHFFFAOYSA-N
XLogP2.22
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-hydroxy-1-[4-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
CID 69093503
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
N-hydroxy-8-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]octanamide
CID 54575109
2-(dimethylamino)-N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]acetamide
CID 67189341
2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonitrile
CID 67191030
ethyl 5-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]pentanoate
CID 66977575
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-1-methylsulfonylpiperazin-2-yl]-N,N-dimethylmethanamine
CID 59688527
1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylpiperidine-4-sulfonamide
CID 24994183
N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline
CID 67188858
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-N-methylmethanesulfonamide
CID 155561328
4-[2-(1H-indazol-4-yl)-6-[[4-(methylsulfonylmethyl)azocan-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 123992881

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 142703928) is 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CS(=O)(=O)N1CCN(Cc2cc3ncnc(N4CCOC(c5cccc6[nH]ncc56)C4)c3s2)CC1.
What is the InChIKey of 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is BNGWGEKATLODRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)13-16-11-20-22(34-16)23(25-15-24-20)29-9-10-33-21(14-29)17-3-2-4-19-18(17)12-26-27-19/h2-4,11-12,15,21H,5-10,13-14H2,1H3,(H,26,27).
What are the key properties of 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 513.65 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-4-yl)-4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 142703928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).