2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine

C19H21FN6 — CID 56741410

IUPAC2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine
SMILESCc1cnc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc1N(C)C
InChIInChI=1S/C19H21FN6/c1-13-8-21-19(23-18(13)24(2)3)25-11-15-9-22-26(17(15)12-25)10-14-4-6-16(20)7-5-14/h4-9H,10-12H2,1-3H3
InChIKeyQCFIOEDTNPYAJK-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.76
Rot. Bonds4

About 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine

2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine (PubChem CID 56741410) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine
PubChem CID56741410
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine
SMILESCc1cnc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc1N(C)C
InChIInChI=1S/C19H21FN6/c1-13-8-21-19(23-18(13)24(2)3)25-11-15-9-22-26(17(15)12-25)10-14-4-6-16(20)7-5-14/h4-9H,10-12H2,1-3H3
InChIKeyQCFIOEDTNPYAJK-UHFFFAOYSA-N
XLogP2.76
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Adipiplon
CID 11198924
(R)-Zinc-3573
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US10399985, Example 20
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Ido/tdo-IN-1
CID 122650373
4-(Azetidin-1-yl)-7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazine
CID 60149170
PF-05270430
CID 68181896
(S)-Zinc-5373
CID 95882508
Minozac free base
CID 11515480
3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
CID 138454306
US10399985, Example 16
CID 118278207
US9018217, 8-Methyl-2-[2-(1-methyl-4-phenyl-1H-Imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44547519
Imidazo triazine derivative 1
CID 68182028

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine (CID 56741410) is 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine is Cc1cnc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc1N(C)C.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine?
The InChIKey is QCFIOEDTNPYAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6/c1-13-8-21-19(23-18(13)24(2)3)25-11-15-9-22-26(17(15)12-25)10-14-4-6-16(20)7-5-14/h4-9H,10-12H2,1-3H3.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine?
2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine has a molecular weight of 352.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-N,N,5-trimethylpyrimidin-4-amine is sourced from PubChem (CID 56741410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).