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

C22H18ClFN6O — CID 46222130

IUPAC4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C22H18ClFN6O/c1-22(2)17-18(25)26-21(28-19(17)27-20(22)31)30-16-8-7-12(23)10-13(16)15(29-30)9-11-5-3-4-6-14(11)24/h3-8,10H,9H2,1-2H3,(H3,25,26,27,28,31)
InChIKeyYKDHUXONQKCLQS-UHFFFAOYSA-N
MW436.88 g/mol
LogP4.01
Rot. Bonds3

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

4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 46222130) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID46222130
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC Name4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21
InChIInChI=1S/C22H18ClFN6O/c1-22(2)17-18(25)26-21(28-19(17)27-20(22)31)30-16-8-7-12(23)10-13(16)15(29-30)9-11-5-3-4-6-14(11)24/h3-8,10H,9H2,1-2H3,(H3,25,26,27,28,31)
InChIKeyYKDHUXONQKCLQS-UHFFFAOYSA-N
XLogP4.01
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-2-[5-chloro-3-(3,3,3-trifluoropropyl)-1H-indazol-1-YL]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-D]pyrimidin-6-one
CID 46221901
methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate
CID 71201854
methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 71201855
US10030027, Example 112B
CID 129242889
US10030027, Example 244A
CID 129242945
US10428076, Example 249B
CID 139537906
N-(4-chlorophenyl)-3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16034683
4-Amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 162648141
methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 162651366
6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one
CID 162669700
4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46209557
4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46221506

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 46222130) is 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4cc(Cl)ccc43)nc(N)c21.
What is the InChIKey of 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YKDHUXONQKCLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c1-22(2)17-18(25)26-21(28-19(17)27-20(22)31)30-16-8-7-12(23)10-13(16)15(29-30)9-11-5-3-4-6-14(11)24/h3-8,10H,9H2,1-2H3,(H3,25,26,27,28,31).
What are the key properties of 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 436.88 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 46222130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).