2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine

C25H22F2N8O2 — CID 130430033

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccnc(C)n4)n3)c3ccncc32)c(F)c1
InChIInChI=1S/C25H22F2N8O2/c1-4-37-15-9-18(26)17(19(27)10-15)13-35-20-11-28-7-5-16(20)23(34-35)25-30-12-21(36-3)24(33-25)32-22-6-8-29-14(2)31-22/h5-12H,4,13H2,1-3H3,(H,29,30,31,32,33)
InChIKeyUKBKGWFXAOJJCF-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.46
Rot. Bonds8

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine (PubChem CID 130430033) has the molecular formula C25H22F2N8O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine
PubChem CID130430033
Molecular FormulaC25H22F2N8O2
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccnc(C)n4)n3)c3ccncc32)c(F)c1
InChIInChI=1S/C25H22F2N8O2/c1-4-37-15-9-18(26)17(19(27)10-15)13-35-20-11-28-7-5-16(20)23(34-35)25-30-12-21(36-3)24(33-25)32-22-6-8-29-14(2)31-22/h5-12H,4,13H2,1-3H3,(H,29,30,31,32,33)
InChIKeyUKBKGWFXAOJJCF-UHFFFAOYSA-N
XLogP4.46
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine
CID 86580753
tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate
CID 118972024
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 130430079
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
3-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridine
CID 130437935
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438
N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 118974944
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid
CID 118960968

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine (CID 130430033) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccnc(C)n4)n3)c3ccncc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine?
The InChIKey is UKBKGWFXAOJJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O2/c1-4-37-15-9-18(26)17(19(27)10-15)13-35-20-11-28-7-5-16(20)23(34-35)25-30-12-21(36-3)24(33-25)32-22-6-8-29-14(2)31-22/h5-12H,4,13H2,1-3H3,(H,29,30,31,32,33).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine has a molecular weight of 504.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 130430033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).