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N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine

C26H23ClF2N8O3 — CID 166739542

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1ncc2ncnc(Nc3ccc(Oc4ccc5ncnn5c4)c(Cl)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C26H23ClF2N8O3/c1-36-8-7-20(26(28,29)12-36)40-23-22-18(10-30-25(23)38-2)31-13-33-24(22)35-15-3-5-19(17(27)9-15)39-16-4-6-21-32-14-34-37(21)11-16/h3-6,9-11,13-14,20H,7-8,12H2,1-2H3,(H,31,33,35)/t20-/m1/s1
InChIKeyCAMZPNWQYNGSKY-HXUWFJFHSA-N
MW568.97 g/mol
LogP4.98
Rot. Bonds7

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine (PubChem CID 166739542) has the molecular formula C26H23ClF2N8O3 and a molecular weight of 568.97 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine
PubChem CID166739542
Molecular FormulaC26H23ClF2N8O3
Molecular Weight568.97 g/mol
Exact Mass568.15
IUPAC NameN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine
SMILESCOc1ncc2ncnc(Nc3ccc(Oc4ccc5ncnn5c4)c(Cl)c3)c2c1O[C@@H]1CCN(C)CC1(F)F
InChIInChI=1S/C26H23ClF2N8O3/c1-36-8-7-20(26(28,29)12-36)40-23-22-18(10-30-25(23)38-2)31-13-33-24(22)35-15-3-5-19(17(27)9-15)39-16-4-6-21-32-14-34-37(21)11-16/h3-6,9-11,13-14,20H,7-8,12H2,1-2H3,(H,31,33,35)/t20-/m1/s1
InChIKeyCAMZPNWQYNGSKY-HXUWFJFHSA-N
XLogP4.98
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine (CID 166739542) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine is COc1ncc2ncnc(Nc3ccc(Oc4ccc5ncnn5c4)c(Cl)c3)c2c1O[C@@H]1CCN(C)CC1(F)F.
What is the InChIKey of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is CAMZPNWQYNGSKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23ClF2N8O3/c1-36-8-7-20(26(28,29)12-36)40-23-22-18(10-30-25(23)38-2)31-13-33-24(22)35-15-3-5-19(17(27)9-15)39-16-4-6-21-32-14-34-37(21)11-16/h3-6,9-11,13-14,20H,7-8,12H2,1-2H3,(H,31,33,35)/t20-/m1/s1.
What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine?
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 568.97 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166739542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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