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

C29H31N7O3S2 — CID 59592847

IUPAC4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(-c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)c2)CC1
InChIInChI=1S/C29H31N7O3S2/c1-41(37,38)36-10-8-34(9-11-36)19-20-4-2-5-21(16-20)26-17-25-27(40-26)29(35-12-14-39-15-13-35)32-28(31-25)22-6-3-7-24-23(22)18-30-33-24/h2-7,16-18H,8-15,19H2,1H3,(H,30,33)
InChIKeyPRWMGVLMVPVIMK-UHFFFAOYSA-N
MW589.75 g/mol
LogP3.82
Rot. Bonds6

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

4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 59592847) has the molecular formula C29H31N7O3S2 and a molecular weight of 589.75 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID59592847
Molecular FormulaC29H31N7O3S2
Molecular Weight589.75 g/mol
Exact Mass589.19
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(-c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)c2)CC1
InChIInChI=1S/C29H31N7O3S2/c1-41(37,38)36-10-8-34(9-11-36)19-20-4-2-5-21(16-20)26-17-25-27(40-26)29(35-12-14-39-15-13-35)32-28(31-25)22-6-3-7-24-23(22)18-30-33-24/h2-7,16-18H,8-15,19H2,1H3,(H,30,33)
InChIKeyPRWMGVLMVPVIMK-UHFFFAOYSA-N
XLogP3.82
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.75
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 59592847) is 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CS(=O)(=O)N1CCN(Cc2cccc(-c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)c2)CC1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is PRWMGVLMVPVIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S2/c1-41(37,38)36-10-8-34(9-11-36)19-20-4-2-5-21(16-20)26-17-25-27(40-26)29(35-12-14-39-15-13-35)32-28(31-25)22-6-3-7-24-23(22)18-30-33-24/h2-7,16-18H,8-15,19H2,1H3,(H,30,33).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 589.75 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 59592847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).