5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide

C20H17F2N7O — CID 134327015

IUPAC5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(C(=O)NC)nc4)c3n2)c(F)c1
InChIInChI=1S/C20H17F2N7O/c1-23-7-10-5-12(21)16(13(22)6-10)19-26-9-15-18(27-19)17(29-28-15)11-3-4-14(25-8-11)20(30)24-2/h3-6,8-9,23H,7H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyRTFGEWGIVCCGDX-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.44
Rot. Bonds5

About 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide

5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide (PubChem CID 134327015) has the molecular formula C20H17F2N7O and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide
PubChem CID134327015
Molecular FormulaC20H17F2N7O
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide
SMILESCNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(C(=O)NC)nc4)c3n2)c(F)c1
InChIInChI=1S/C20H17F2N7O/c1-23-7-10-5-12(21)16(13(22)6-10)19-26-9-15-18(27-19)17(29-28-15)11-3-4-14(25-8-11)20(30)24-2/h3-6,8-9,23H,7H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyRTFGEWGIVCCGDX-UHFFFAOYSA-N
XLogP2.44
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide (CID 134327015) is 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide is CNCc1cc(F)c(-c2ncc3[nH]nc(-c4ccc(C(=O)NC)nc4)c3n2)c(F)c1.
What is the InChIKey of 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is RTFGEWGIVCCGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O/c1-23-7-10-5-12(21)16(13(22)6-10)19-26-9-15-18(27-19)17(29-28-15)11-3-4-14(25-8-11)20(30)24-2/h3-6,8-9,23H,7H2,1-2H3,(H,24,30)(H,28,29).
What are the key properties of 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide?
5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134327015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).