4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine

C29H25FN6 — CID 50939081

IUPAC4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccnc(N)n3)cc21
InChIInChI=1S/C29H25FN6/c1-17-26(23-6-4-5-12-32-23)34-24-15-19(30)8-9-20(24)27(17)36-16-29(2,3)21-10-7-18(14-25(21)36)22-11-13-33-28(31)35-22/h4-15H,16H2,1-3H3,(H2,31,33,35)
InChIKeyKGXLVFJRLHEYIM-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.21
Rot. Bonds3

About 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine

4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine (PubChem CID 50939081) has the molecular formula C29H25FN6 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine
PubChem CID50939081
Molecular FormulaC29H25FN6
Molecular Weight476.56 g/mol
Exact Mass476.21
IUPAC Name4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccnc(N)n3)cc21
InChIInChI=1S/C29H25FN6/c1-17-26(23-6-4-5-12-32-23)34-24-15-19(30)8-9-20(24)27(17)36-16-29(2,3)21-10-7-18(14-25(21)36)22-11-13-33-28(31)35-22/h4-15H,16H2,1-3H3,(H2,31,33,35)
InChIKeyKGXLVFJRLHEYIM-UHFFFAOYSA-N
XLogP6.21
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine (CID 50939081) is 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccnc(N)n3)cc21.
What is the InChIKey of 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine?
The InChIKey is KGXLVFJRLHEYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6/c1-17-26(23-6-4-5-12-32-23)34-24-15-19(30)8-9-20(24)27(17)36-16-29(2,3)21-10-7-18(14-25(21)36)22-11-13-33-28(31)35-22/h4-15H,16H2,1-3H3,(H2,31,33,35).
What are the key properties of 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine?
4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine has a molecular weight of 476.56 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 50939081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).