6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline

C30H36ClN7O2 — CID 172825229

IUPAC6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCNCC3)nc(OC3CCN(C)CC3)nc2c1OC1CCC1
InChIInChI=1S/C30H36ClN7O2/c1-18-6-7-24-22(17-33-36-24)25(18)26-23(31)16-21-27(28(26)39-19-4-3-5-19)34-30(40-20-8-12-37(2)13-9-20)35-29(21)38-14-10-32-11-15-38/h6-7,16-17,19-20,32H,3-5,8-15H2,1-2H3,(H,33,36)
InChIKeySKGBWOROKXTHIZ-UHFFFAOYSA-N
MW562.12 g/mol
LogP4.95
Rot. Bonds6

About 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline

6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline (PubChem CID 172825229) has the molecular formula C30H36ClN7O2 and a molecular weight of 562.12 g/mol. Its IUPAC name is 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline.

Molecular Properties

Compound Name6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline
PubChem CID172825229
Molecular FormulaC30H36ClN7O2
Molecular Weight562.12 g/mol
Exact Mass561.26
IUPAC Name6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCNCC3)nc(OC3CCN(C)CC3)nc2c1OC1CCC1
InChIInChI=1S/C30H36ClN7O2/c1-18-6-7-24-22(17-33-36-24)25(18)26-23(31)16-21-27(28(26)39-19-4-3-5-19)34-30(40-20-8-12-37(2)13-9-20)35-29(21)38-14-10-32-11-15-38/h6-7,16-17,19-20,32H,3-5,8-15H2,1-2H3,(H,33,36)
InChIKeySKGBWOROKXTHIZ-UHFFFAOYSA-N
XLogP4.95
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.12
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167613274
tert-butyl 6-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 155683753
tert-butyl 7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 175930531
6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-(1-methylpiperidin-4-yl)oxyquinazoline
CID 155683750
6-chloro-4-(2,6-diazaspiro[3.4]octan-6-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylsulfonylpiperidin-4-yl)oxyquinazoline
CID 155682350
tert-butyl 4-[6-chloro-8-cyclopropyloxy-2-[4-(dimethylamino)piperidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 156640258
6-chloro-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-7-(5-methyl-1H-pyrazol-4-yl)quinazoline
CID 155683685
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520704
1-[7-[6-ethenyl-2-[(3-methyl-3-azaspiro[5.5]undecan-9-yl)oxy]-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 154641439
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
6-cyclopropyl-4-(2,7-diazaspiro[3.5]nonan-7-yl)-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazoline
CID 139520944
tert-butyl 7-[7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155683680

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline?
The IUPAC name of 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline (CID 172825229) is 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline.
What is the SMILES notation for 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline?
The canonical SMILES for 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCNCC3)nc(OC3CCN(C)CC3)nc2c1OC1CCC1.
What is the InChIKey of 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline?
The InChIKey is SKGBWOROKXTHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O2/c1-18-6-7-24-22(17-33-36-24)25(18)26-23(31)16-21-27(28(26)39-19-4-3-5-19)34-30(40-20-8-12-37(2)13-9-20)35-29(21)38-14-10-32-11-15-38/h6-7,16-17,19-20,32H,3-5,8-15H2,1-2H3,(H,33,36).
What are the key properties of 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline?
6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline has a molecular weight of 562.12 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-cyclobutyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-4-piperazin-1-ylquinazoline is sourced from PubChem (CID 172825229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).