2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol

C25H26F2N6O4 — CID 135180453

IUPAC2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCOC4)nc3c(-c3cnn(CCO)c3)n2)c1F
InChIInChI=1S/C25H26F2N6O4/c1-35-18-9-19(36-2)22(27)20(21(18)26)17-8-14-10-28-25(30-16-4-3-7-37-13-16)32-23(14)24(31-17)15-11-29-33(12-15)5-6-34/h8-12,16,34H,3-7,13H2,1-2H3,(H,28,30,32)/t16-/m0/s1
InChIKeyDBLDCJBNWAKLCK-INIZCTEOSA-N
MW512.52 g/mol
LogP3.43
Rot. Bonds8

About 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol

2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol (PubChem CID 135180453) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol
PubChem CID135180453
Molecular FormulaC25H26F2N6O4
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Name2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCOC4)nc3c(-c3cnn(CCO)c3)n2)c1F
InChIInChI=1S/C25H26F2N6O4/c1-35-18-9-19(36-2)22(27)20(21(18)26)17-8-14-10-28-25(30-16-4-3-7-37-13-16)32-23(14)24(31-17)15-11-29-33(12-15)5-6-34/h8-12,16,34H,3-7,13H2,1-2H3,(H,28,30,32)/t16-/m0/s1
InChIKeyDBLDCJBNWAKLCK-INIZCTEOSA-N
XLogP3.43
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol (CID 135180453) is 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol is COc1cc(OC)c(F)c(-c2cc3cnc(N[C@H]4CCCOC4)nc3c(-c3cnn(CCO)c3)n2)c1F.
What is the InChIKey of 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol?
The InChIKey is DBLDCJBNWAKLCK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-35-18-9-19(36-2)22(27)20(21(18)26)17-8-14-10-28-25(30-16-4-3-7-37-13-16)32-23(14)24(31-17)15-11-29-33(12-15)5-6-34/h8-12,16,34H,3-7,13H2,1-2H3,(H,28,30,32)/t16-/m0/s1.
What are the key properties of 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol?
2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol has a molecular weight of 512.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-[[(3S)-oxan-3-yl]amino]pyrido[3,4-d]pyrimidin-8-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 135180453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).