3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine

C23H30ClN7O3 — CID 121409227

IUPAC3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine
SMILESCOC[C@@H](C)Oc1nc(Cl)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C23H30ClN7O3/c1-15(12-32-3)34-23-28-20(24)9-21(29-23)31-6-4-16(5-7-31)13-33-19-8-17(10-26-22(19)25)18-11-30(2)14-27-18/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,25,26)/t15-/m1/s1
InChIKeyQNSFENIYIGCSOQ-OAHLLOKOSA-N
MW487.99 g/mol
LogP3.22
Rot. Bonds9

About 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine

3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine (PubChem CID 121409227) has the molecular formula C23H30ClN7O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine
PubChem CID121409227
Molecular FormulaC23H30ClN7O3
Molecular Weight487.99 g/mol
Exact Mass487.21
IUPAC Name3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine
SMILESCOC[C@@H](C)Oc1nc(Cl)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C23H30ClN7O3/c1-15(12-32-3)34-23-28-20(24)9-21(29-23)31-6-4-16(5-7-31)13-33-19-8-17(10-26-22(19)25)18-11-30(2)14-27-18/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,25,26)/t15-/m1/s1
InChIKeyQNSFENIYIGCSOQ-OAHLLOKOSA-N
XLogP3.22
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine (CID 121409227) is 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine is COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.
What is the InChIKey of 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine?
The InChIKey is QNSFENIYIGCSOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30ClN7O3/c1-15(12-32-3)34-23-28-20(24)9-21(29-23)31-6-4-16(5-7-31)13-33-19-8-17(10-26-22(19)25)18-11-30(2)14-27-18/h8-11,14-16H,4-7,12-13H2,1-3H3,(H2,25,26)/t15-/m1/s1.
What are the key properties of 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine?
3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine has a molecular weight of 487.99 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 121409227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).