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

C27H19ClFN11O — CID 129242941

IUPAC4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2cc(-c3nn[nH]n3)ccn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H19ClFN11O/c1-27(19-10-13(8-9-31-19)23-35-38-39-36-23)20-22(30)32-25(33-24(20)34-26(27)41)21-16-7-6-15(28)11-18(16)40(37-21)12-14-4-2-3-5-17(14)29/h2-11H,12H2,1H3,(H,35,36,38,39)(H3,30,32,33,34,41)
InChIKeyWMBOQVWOUBTALM-UHFFFAOYSA-N
MW567.98 g/mol
LogP3.75
Rot. Bonds5

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

4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242941) has the molecular formula C27H19ClFN11O and a molecular weight of 567.98 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129242941
Molecular FormulaC27H19ClFN11O
Molecular Weight567.98 g/mol
Exact Mass567.14
IUPAC Name4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2cc(-c3nn[nH]n3)ccn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H19ClFN11O/c1-27(19-10-13(8-9-31-19)23-35-38-39-36-23)20-22(30)32-25(33-24(20)34-26(27)41)21-16-7-6-15(28)11-18(16)40(37-21)12-14-4-2-3-5-17(14)29/h2-11H,12H2,1H3,(H,35,36,38,39)(H3,30,32,33,34,41)
InChIKeyWMBOQVWOUBTALM-UHFFFAOYSA-N
XLogP3.75
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.98
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-(4-chloro-2,6-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 51003514
2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319647
JH-Xvi-178
CID 156445498
3-[6-Chloro-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 141451166
US10030027, Example 28B
CID 129242573
US10030027, Example 29B
CID 129242591
US10030027, Example 108B
CID 129242666
US10030027, Example 140A
CID 129242689
US10030027, Example 119B
CID 129242700
US10030027, Example 47B
CID 129242712
US10030027, Example 246A
CID 129242764
US10030027, Example 250B
CID 129242766

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242941) is 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2cc(-c3nn[nH]n3)ccn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WMBOQVWOUBTALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN11O/c1-27(19-10-13(8-9-31-19)23-35-38-39-36-23)20-22(30)32-25(33-24(20)34-26(27)41)21-16-7-6-15(28)11-18(16)40(37-21)12-14-4-2-3-5-17(14)29/h2-11H,12H2,1H3,(H,35,36,38,39)(H3,30,32,33,34,41).
What are the key properties of 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 567.98 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-(2H-tetrazol-5-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129242941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).