2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C30H41N5O4S — CID 58117862

IUPAC2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C)C1CCOCC1
InChIInChI=1S/C30H41N5O4S/c1-21(34(2)24-11-18-38-19-12-24)22-3-5-25(6-4-22)39-26-7-14-35(15-8-26)30-32-27-13-20-40(36)28(27)29(33-30)31-23-9-16-37-17-10-23/h3-6,23-24,26H,1,7-20H2,2H3,(H,31,32,33)
InChIKeyOVOVCRHPEKTAMH-UHFFFAOYSA-N
MW567.76 g/mol
LogP3.86
Rot. Bonds8

About 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117862) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117862
Molecular FormulaC30H41N5O4S
Molecular Weight567.76 g/mol
Exact Mass567.29
IUPAC Name2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C)C1CCOCC1
InChIInChI=1S/C30H41N5O4S/c1-21(34(2)24-11-18-38-19-12-24)22-3-5-25(6-4-22)39-26-7-14-35(15-8-26)30-32-27-13-20-40(36)28(27)29(33-30)31-23-9-16-37-17-10-23/h3-6,23-24,26H,1,7-20H2,2H3,(H,31,32,33)
InChIKeyOVOVCRHPEKTAMH-UHFFFAOYSA-N
XLogP3.86
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]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-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117862) is 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]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-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C)C1CCOCC1.
What is the InChIKey of 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is OVOVCRHPEKTAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-21(34(2)24-11-18-38-19-12-24)22-3-5-25(6-4-22)39-26-7-14-35(15-8-26)30-32-27-13-20-40(36)28(27)29(33-30)31-23-9-16-37-17-10-23/h3-6,23-24,26H,1,7-20H2,2H3,(H,31,32,33).
What are the key properties of 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 567.76 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[methyl(oxan-4-yl)amino]ethenyl]phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).