3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one

C26H24ClN7O — CID 121005805

IUPAC3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one
SMILESCNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1
InChIInChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32)
InChIKeyUFLRBTMJLDXXGQ-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.24
Rot. Bonds5

About 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one

3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one (PubChem CID 121005805) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one
PubChem CID121005805
Molecular FormulaC26H24ClN7O
Molecular Weight485.98 g/mol
Exact Mass485.17
IUPAC Name3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one
SMILESCNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1
InChIInChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32)
InChIKeyUFLRBTMJLDXXGQ-UHFFFAOYSA-N
XLogP5.24
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one?
The IUPAC name of 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one (CID 121005805) is 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one.
What is the SMILES notation for 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one?
The canonical SMILES for 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one is CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1.
What is the InChIKey of 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one?
The InChIKey is UFLRBTMJLDXXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32).
What are the key properties of 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one?
3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one has a molecular weight of 485.98 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-[2-methyl-6-[[4-(methylamino)pyrimidin-2-yl]amino]indol-1-yl]-3-pyridinyl]-1,4-dimethylpyridin-2-one is sourced from PubChem (CID 121005805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).