2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H28FN7O2S — CID 46891941

IUPAC2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCn1c(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)nc2cc(F)ccc21
InChIInChI=1S/C23H28FN7O2S/c1-29-19-3-2-15(24)14-18(19)27-23(29)31-9-7-30(8-10-31)22-26-17-6-13-34(32)20(17)21(28-22)25-16-4-11-33-12-5-16/h2-3,14,16H,4-13H2,1H3,(H,25,26,28)
InChIKeyMSKKATKIRQIOOU-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.08
Rot. Bonds4

About 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 46891941) has the molecular formula C23H28FN7O2S and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID46891941
Molecular FormulaC23H28FN7O2S
Molecular Weight485.59 g/mol
Exact Mass485.20
IUPAC Name2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCn1c(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)nc2cc(F)ccc21
InChIInChI=1S/C23H28FN7O2S/c1-29-19-3-2-15(24)14-18(19)27-23(29)31-9-7-30(8-10-31)22-26-17-6-13-34(32)20(17)21(28-22)25-16-4-11-33-12-5-16/h2-3,14,16H,4-13H2,1H3,(H,25,26,28)
InChIKeyMSKKATKIRQIOOU-UHFFFAOYSA-N
XLogP2.08
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-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-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 46891941) is 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-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-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cn1c(N2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)nc2cc(F)ccc21.
What is the InChIKey of 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is MSKKATKIRQIOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2S/c1-29-19-3-2-15(24)14-18(19)27-23(29)31-9-7-30(8-10-31)22-26-17-6-13-34(32)20(17)21(28-22)25-16-4-11-33-12-5-16/h2-3,14,16H,4-13H2,1H3,(H,25,26,28).
What are the key properties of 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 485.59 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-1-methylbenzimidazol-2-yl)piperazin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46891941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).