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

C27H34N6O4S2 — CID 11570486

IUPAC4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCOCCCS(=O)(=O)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C27H34N6O4S2/c1-36-12-3-15-39(34,35)20-6-8-32(9-7-20)18-19-16-24-25(38-19)27(33-10-13-37-14-11-33)30-26(29-24)21-4-2-5-23-22(21)17-28-31-23/h2,4-5,16-17,20H,3,6-15,18H2,1H3,(H,28,31)
InChIKeyXIVXCMBSZRJMGK-UHFFFAOYSA-N
MW570.74 g/mol
LogP3.49
Rot. Bonds9

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

4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 11570486) has the molecular formula C27H34N6O4S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID11570486
Molecular FormulaC27H34N6O4S2
Molecular Weight570.74 g/mol
Exact Mass570.21
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCOCCCS(=O)(=O)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C27H34N6O4S2/c1-36-12-3-15-39(34,35)20-6-8-32(9-7-20)18-19-16-24-25(38-19)27(33-10-13-37-14-11-33)30-26(29-24)21-4-2-5-23-22(21)17-28-31-23/h2,4-5,16-17,20H,3,6-15,18H2,1H3,(H,28,31)
InChIKeyXIVXCMBSZRJMGK-UHFFFAOYSA-N
XLogP3.49
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 11570486) is 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is COCCCS(=O)(=O)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is XIVXCMBSZRJMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S2/c1-36-12-3-15-39(34,35)20-6-8-32(9-7-20)18-19-16-24-25(38-19)27(33-10-13-37-14-11-33)30-26(29-24)21-4-2-5-23-22(21)17-28-31-23/h2,4-5,16-17,20H,3,6-15,18H2,1H3,(H,28,31).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 570.74 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[[4-(3-methoxypropylsulfonyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 11570486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).