4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C54H48BrF3N16O3 — CID 157483161

IUPAC4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)nc(Br)c21.CC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)ncc21
InChIInChI=1S/C18H15BrFN5O.C18H17FN6O.C18H16FN5O/c1-18(2)13-14(19)21-15(22-16(13)23-17(18)26)12-7-8-25(24-12)9-10-5-3-4-6-11(10)20;1-18(2)13-14(20)21-15(22-16(13)23-17(18)26)12-7-8-25(24-12)9-10-5-3-4-6-11(10)19;1-18(2)12-9-20-16(21-15(12)22-17(18)25)14-7-8-24(23-14)10-11-5-3-4-6-13(11)19/h3-8H,9H2,1-2H3,(H,21,22,23,26);3-8H,9H2,1-2H3,(H3,20,21,22,23,26);3-9H,10H2,1-2H3,(H,20,21,22,25)
InChIKeyBWJWQGSLRBFUDI-UHFFFAOYSA-N
MW1105.98 g/mol
LogP8.62
Rot. Bonds9

About 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 157483161) has the molecular formula C54H48BrF3N16O3 and a molecular weight of 1105.98 g/mol. Its IUPAC name is 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID157483161
Molecular FormulaC54H48BrF3N16O3
Molecular Weight1105.98 g/mol
Exact Mass1104.32
IUPAC Name4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)nc(Br)c21.CC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)ncc21
InChIInChI=1S/C18H15BrFN5O.C18H17FN6O.C18H16FN5O/c1-18(2)13-14(19)21-15(22-16(13)23-17(18)26)12-7-8-25(24-12)9-10-5-3-4-6-11(10)20;1-18(2)13-14(20)21-15(22-16(13)23-17(18)26)12-7-8-25(24-12)9-10-5-3-4-6-11(10)19;1-18(2)12-9-20-16(21-15(12)22-17(18)25)14-7-8-24(23-14)10-11-5-3-4-6-13(11)19/h3-8H,9H2,1-2H3,(H,21,22,23,26);3-8H,9H2,1-2H3,(H3,20,21,22,23,26);3-9H,10H2,1-2H3,(H,20,21,22,25)
InChIKeyBWJWQGSLRBFUDI-UHFFFAOYSA-N
XLogP8.62
TPSA244.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.98
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

2-[1-(2,3-Difluorobenzyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71746639
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698157
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 56598107
2-[1-[(2,3-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 56598248
4-amino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 56598423
2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 66656135
4-amino-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71187337
2-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-4-{[(1-methyl-1H-pyrazol-5-yl)methyl]amino}-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285373
2-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285426
2-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285548
4-amino-2-[5-fluoro-1-[(3-fluoro-4-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285551
2-[1-(2-Fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-4-[3-(pyrrolidin-1-yl)azetidin-1-yl]-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285599

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 157483161) is 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)nc(Br)c21.CC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3ccn(Cc4ccccc4F)n3)ncc21.
What is the InChIKey of 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BWJWQGSLRBFUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O.C18H17FN6O.C18H16FN5O/c1-18(2)13-14(19)21-15(22-16(13)23-17(18)26)12-7-8-25(24-12)9-10-5-3-4-6-11(10)20;1-18(2)13-14(20)21-15(22-16(13)23-17(18)26)12-7-8-25(24-12)9-10-5-3-4-6-11(10)19;1-18(2)12-9-20-16(21-15(12)22-17(18)25)14-7-8-24(23-14)10-11-5-3-4-6-13(11)19/h3-8H,9H2,1-2H3,(H,21,22,23,26);3-8H,9H2,1-2H3,(H3,20,21,22,23,26);3-9H,10H2,1-2H3,(H,20,21,22,25).
What are the key properties of 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1105.98 g/mol, XLogP of 8.62, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-bromo-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 157483161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).