2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C29H39N5O2S — CID 46912929

IUPAC2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCn1cc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C29H39N5O2S/c1-29(2,3)20-5-6-25-22(17-20)23(18-33(25)4)19-7-12-34(13-8-19)28-31-24-11-16-37(35)26(24)27(32-28)30-21-9-14-36-15-10-21/h5-6,17-19,21H,7-16H2,1-4H3,(H,30,31,32)
InChIKeyXEIJLDAOQKYKEN-UHFFFAOYSA-N
MW521.73 g/mol
LogP4.90
Rot. Bonds4

About 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 46912929) has the molecular formula C29H39N5O2S and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID46912929
Molecular FormulaC29H39N5O2S
Molecular Weight521.73 g/mol
Exact Mass521.28
IUPAC Name2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCn1cc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C29H39N5O2S/c1-29(2,3)20-5-6-25-22(17-20)23(18-33(25)4)19-7-12-34(13-8-19)28-31-24-11-16-37(35)26(24)27(32-28)30-21-9-14-36-15-10-21/h5-6,17-19,21H,7-16H2,1-4H3,(H,30,31,32)
InChIKeyXEIJLDAOQKYKEN-UHFFFAOYSA-N
XLogP4.90
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 46912929) is 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cn1cc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XEIJLDAOQKYKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2S/c1-29(2,3)20-5-6-25-22(17-20)23(18-33(25)4)19-7-12-34(13-8-19)28-31-24-11-16-37(35)26(24)27(32-28)30-21-9-14-36-15-10-21/h5-6,17-19,21H,7-16H2,1-4H3,(H,30,31,32).
What are the key properties of 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 521.73 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-tert-butyl-1-methylindol-3-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46912929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).