6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline

C27H26ClFN8O — CID 145378258

IUPAC6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCNCC3C)nc(OCCc3ncccn3)nc2c1F
InChIInChI=1S/C27H26ClFN8O/c1-15-4-5-17-14-33-36-24(17)21(15)22-19(28)12-18-25(23(22)29)34-27(38-11-6-20-31-7-3-8-32-20)35-26(18)37-10-9-30-13-16(37)2/h3-5,7-8,12,14,16,30H,6,9-11,13H2,1-2H3,(H,33,36)
InChIKeyOEURFUQSSUKVDV-UHFFFAOYSA-N
MW533.01 g/mol
LogP4.48
Rot. Bonds6

About 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline

6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline (PubChem CID 145378258) has the molecular formula C27H26ClFN8O and a molecular weight of 533.01 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
PubChem CID145378258
Molecular FormulaC27H26ClFN8O
Molecular Weight533.01 g/mol
Exact Mass532.19
IUPAC Name6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCNCC3C)nc(OCCc3ncccn3)nc2c1F
InChIInChI=1S/C27H26ClFN8O/c1-15-4-5-17-14-33-36-24(17)21(15)22-19(28)12-18-25(23(22)29)34-27(38-11-6-20-31-7-3-8-32-20)35-26(18)37-10-9-30-13-16(37)2/h3-5,7-8,12,14,16,30H,6,9-11,13H2,1-2H3,(H,33,36)
InChIKeyOEURFUQSSUKVDV-UHFFFAOYSA-N
XLogP4.48
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-{1-[5-Chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl}-9H-purin-6-amine
CID 53235521
N-{(1S)-1-[5-chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl}-9H-purin-6-amine
CID 53252131
1-(4-(6-Chloro-7-(5-methyl-1h-indazol-4-yl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118019010
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019085
1-[4-[(6R,7R)-7-(5-chloro-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388566
1-[4-[(6R,7R)-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388571
1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 155683718
6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazoline
CID 164172951
1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 168275177
1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 168275456
1-[7-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 168283440
1-[7-[6-chloro-2-[2-(dimethylamino)ethoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 168284842

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?
The IUPAC name of 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline (CID 145378258) is 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline.
What is the SMILES notation for 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?
The canonical SMILES for 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline is Cc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCNCC3C)nc(OCCc3ncccn3)nc2c1F.
What is the InChIKey of 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?
The InChIKey is OEURFUQSSUKVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O/c1-15-4-5-17-14-33-36-24(17)21(15)22-19(28)12-18-25(23(22)29)34-27(38-11-6-20-31-7-3-8-32-20)35-26(18)37-10-9-30-13-16(37)2/h3-5,7-8,12,14,16,30H,6,9-11,13H2,1-2H3,(H,33,36).
What are the key properties of 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline?
6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline has a molecular weight of 533.01 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline is sourced from PubChem (CID 145378258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).