2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one

C22H21FN6O2 — CID 24875835

IUPAC2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one
SMILESCc1[nH]nc2nccc(Oc3ccc(-c4cnc(NCC5CC5)n(C)c4=O)cc3F)c12
InChIInChI=1S/C22H21FN6O2/c1-12-19-18(7-8-24-20(19)28-27-12)31-17-6-5-14(9-16(17)23)15-11-26-22(29(2)21(15)30)25-10-13-3-4-13/h5-9,11,13H,3-4,10H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyZEHHLYMHSQRGNJ-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.78
Rot. Bonds6

About 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one

2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one (PubChem CID 24875835) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one
PubChem CID24875835
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one
SMILESCc1[nH]nc2nccc(Oc3ccc(-c4cnc(NCC5CC5)n(C)c4=O)cc3F)c12
InChIInChI=1S/C22H21FN6O2/c1-12-19-18(7-8-24-20(19)28-27-12)31-17-6-5-14(9-16(17)23)15-11-26-22(29(2)21(15)30)25-10-13-3-4-13/h5-9,11,13H,3-4,10H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyZEHHLYMHSQRGNJ-UHFFFAOYSA-N
XLogP3.78
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one (CID 24875835) is 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one is Cc1[nH]nc2nccc(Oc3ccc(-c4cnc(NCC5CC5)n(C)c4=O)cc3F)c12.
What is the InChIKey of 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one?
The InChIKey is ZEHHLYMHSQRGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-12-19-18(7-8-24-20(19)28-27-12)31-17-6-5-14(9-16(17)23)15-11-26-22(29(2)21(15)30)25-10-13-3-4-13/h5-9,11,13H,3-4,10H2,1-2H3,(H,25,26)(H,24,27,28).
What are the key properties of 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one?
2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one has a molecular weight of 420.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-5-[3-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 24875835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).