N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine

C25H34FN7O2S — CID 90183739

IUPACN-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
SMILESCS[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(COC3CCCCO3)n4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C25H34FN7O2S/c1-16(2)33-19-12-22(28-13-18(19)29-23(33)15-35-24-6-4-5-11-34-24)30-21-7-9-27-25(31-21)32-10-8-20(36-3)17(26)14-32/h7,9,12-13,16-17,20,24H,4-6,8,10-11,14-15H2,1-3H3,(H,27,28,30,31)/t17-,20+,24?/m1/s1
InChIKeyDWOZIBQVUOPJCI-VKXIFEQMSA-N
MW515.66 g/mol
LogP4.87
Rot. Bonds8

About N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine

N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine (PubChem CID 90183739) has the molecular formula C25H34FN7O2S and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine.

Molecular Properties

Compound NameN-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
PubChem CID90183739
Molecular FormulaC25H34FN7O2S
Molecular Weight515.66 g/mol
Exact Mass515.25
IUPAC NameN-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
SMILESCS[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(COC3CCCCO3)n4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C25H34FN7O2S/c1-16(2)33-19-12-22(28-13-18(19)29-23(33)15-35-24-6-4-5-11-34-24)30-21-7-9-27-25(31-21)32-10-8-20(36-3)17(26)14-32/h7,9,12-13,16-17,20,24H,4-6,8,10-11,14-15H2,1-3H3,(H,27,28,30,31)/t17-,20+,24?/m1/s1
InChIKeyDWOZIBQVUOPJCI-VKXIFEQMSA-N
XLogP4.87
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
The IUPAC name of N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine (CID 90183739) is N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine.
What is the SMILES notation for N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
The canonical SMILES for N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine is CS[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(COC3CCCCO3)n4C(C)C)n2)C[C@H]1F.
What is the InChIKey of N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
The InChIKey is DWOZIBQVUOPJCI-VKXIFEQMSA-N. The full InChI is InChI=1S/C25H34FN7O2S/c1-16(2)33-19-12-22(28-13-18(19)29-23(33)15-35-24-6-4-5-11-34-24)30-21-7-9-27-25(31-21)32-10-8-20(36-3)17(26)14-32/h7,9,12-13,16-17,20,24H,4-6,8,10-11,14-15H2,1-3H3,(H,27,28,30,31)/t17-,20+,24?/m1/s1.
What are the key properties of N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine has a molecular weight of 515.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-3-fluoro-4-methylsulfanylpiperidin-1-yl]pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine is sourced from PubChem (CID 90183739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).