4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline

C29H25FN6 — CID 90858994

IUPAC4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1nccc(-c2cnc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)n1
InChIInChI=1S/C29H25FN6/c1-17-26(23-7-5-6-11-32-23)35-24-14-20(30)8-9-21(24)27(17)36-16-29(3,4)28-25(36)13-19(15-33-28)22-10-12-31-18(2)34-22/h5-15H,16H2,1-4H3
InChIKeyITJLFSQPFWJQDT-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.33
Rot. Bonds3

About 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline

4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline (PubChem CID 90858994) has the molecular formula C29H25FN6 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
PubChem CID90858994
Molecular FormulaC29H25FN6
Molecular Weight476.56 g/mol
Exact Mass476.21
IUPAC Name4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1nccc(-c2cnc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)n1
InChIInChI=1S/C29H25FN6/c1-17-26(23-7-5-6-11-32-23)35-24-14-20(30)8-9-21(24)27(17)36-16-29(3,4)28-25(36)13-19(15-33-28)22-10-12-31-18(2)34-22/h5-15H,16H2,1-4H3
InChIKeyITJLFSQPFWJQDT-UHFFFAOYSA-N
XLogP6.33
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline with MolForge

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Related Compounds

4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
CID 50938950
1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-6-carboxamide
CID 50938948
4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinoline
CID 67285582
5-chloro-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
CID 160891516
4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine
CID 159372300
6-bromo-1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-(1H-pyrazol-4-yl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane];4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 160571423
1-[7-fluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-yl]-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
CID 67284609
4-ethenyl-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
CID 59631216
1-(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-6-morpholin-4-ylspiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]
CID 50939347
4-(3-bromophenoxy)-7-fluoro-3-methyl-2-pyridin-2-ylquinoline
CID 141294738
3-[4-(3,3-dimethyl-6-morpholin-4-yl-2H-indol-1-yl)-7-fluoro-3-methylquinolin-2-yl]benzonitrile
CID 67285758
N-[5-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-yl-3-pyridinyl]-7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 68783405

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The IUPAC name of 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline (CID 90858994) is 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline.
What is the SMILES notation for 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The canonical SMILES for 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline is Cc1nccc(-c2cnc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)n1.
What is the InChIKey of 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The InChIKey is ITJLFSQPFWJQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6/c1-17-26(23-7-5-6-11-32-23)35-24-14-20(30)8-9-21(24)27(17)36-16-29(3,4)28-25(36)13-19(15-33-28)22-10-12-31-18(2)34-22/h5-15H,16H2,1-4H3.
What are the key properties of 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline?
4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline has a molecular weight of 476.56 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-6-(2-methylpyrimidin-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline is sourced from PubChem (CID 90858994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).