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

C28H35N7O2S — CID 11533879

IUPAC4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(CN5CCOCC5)CC4)cc3n2)c2cn[nH]c2c1
InChIInChI=1S/C28H35N7O2S/c1-2-22(23-17-29-32-24(23)3-1)27-30-25-16-21(38-26(25)28(31-27)35-10-14-37-15-11-35)19-33-6-4-20(5-7-33)18-34-8-12-36-13-9-34/h1-3,16-17,20H,4-15,18-19H2,(H,29,32)
InChIKeyJWGQCUOSOJRVIT-UHFFFAOYSA-N
MW533.70 g/mol
LogP3.62
Rot. Bonds6

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

4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 11533879) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID11533879
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(CN5CCOCC5)CC4)cc3n2)c2cn[nH]c2c1
InChIInChI=1S/C28H35N7O2S/c1-2-22(23-17-29-32-24(23)3-1)27-30-25-16-21(38-26(25)28(31-27)35-10-14-37-15-11-35)19-33-6-4-20(5-7-33)18-34-8-12-36-13-9-34/h1-3,16-17,20H,4-15,18-19H2,(H,29,32)
InChIKeyJWGQCUOSOJRVIT-UHFFFAOYSA-N
XLogP3.62
TPSA82.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.62
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-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 11533879) is 4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is c1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(CN5CCOCC5)CC4)cc3n2)c2cn[nH]c2c1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is JWGQCUOSOJRVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-2-22(23-17-29-32-24(23)3-1)27-30-25-16-21(38-26(25)28(31-27)35-10-14-37-15-11-35)19-33-6-4-20(5-7-33)18-34-8-12-36-13-9-34/h1-3,16-17,20H,4-15,18-19H2,(H,29,32).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 533.70 g/mol, XLogP of 3.62, 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-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 11533879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).