1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol

C26H34FN7O3 — CID 139529242

IUPAC1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(O)c1cc2cnc(Nc3ccc(O[C@@H]4CCN(CCO)C[C@@H]4F)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C26H34FN7O3/c1-17(36)21-13-18-14-29-26(32-24(18)25(30-21)34-8-3-2-4-9-34)31-23-6-5-19(15-28-23)37-22-7-10-33(11-12-35)16-20(22)27/h5-6,13-15,17,20,22,35-36H,2-4,7-12,16H2,1H3,(H,28,29,31,32)/t17?,20-,22+/m0/s1
InChIKeyYKBHIHAPYTVWLD-LNMRYCPJSA-N
MW511.60 g/mol
LogP2.99
Rot. Bonds8

About 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol

1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 139529242) has the molecular formula C26H34FN7O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID139529242
Molecular FormulaC26H34FN7O3
Molecular Weight511.60 g/mol
Exact Mass511.27
IUPAC Name1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESCC(O)c1cc2cnc(Nc3ccc(O[C@@H]4CCN(CCO)C[C@@H]4F)cn3)nc2c(N2CCCCC2)n1
InChIInChI=1S/C26H34FN7O3/c1-17(36)21-13-18-14-29-26(32-24(18)25(30-21)34-8-3-2-4-9-34)31-23-6-5-19(15-28-23)37-22-7-10-33(11-12-35)16-20(22)27/h5-6,13-15,17,20,22,35-36H,2-4,7-12,16H2,1H3,(H,28,29,31,32)/t17?,20-,22+/m0/s1
InChIKeyYKBHIHAPYTVWLD-LNMRYCPJSA-N
XLogP2.99
TPSA119.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 139529242) is 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(O)c1cc2cnc(Nc3ccc(O[C@@H]4CCN(CCO)C[C@@H]4F)cn3)nc2c(N2CCCCC2)n1.
What is the InChIKey of 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is YKBHIHAPYTVWLD-LNMRYCPJSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-17(36)21-13-18-14-29-26(32-24(18)25(30-21)34-8-3-2-4-9-34)31-23-6-5-19(15-28-23)37-22-7-10-33(11-12-35)16-20(22)27/h5-6,13-15,17,20,22,35-36H,2-4,7-12,16H2,1H3,(H,28,29,31,32)/t17?,20-,22+/m0/s1.
What are the key properties of 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol?
1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 511.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 139529242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).