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

C27H26ClFN8O — CID 131973565

IUPAC6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCNC[C@@H]3C)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)/t16-/m0/s1
InChIKeyOEURFUQSSUKVDV-INIZCTEOSA-N
MW533.01 g/mol
LogP4.48
Rot. Bonds6

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

6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline (PubChem CID 131973565) 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-[(2S)-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-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline
PubChem CID131973565
Molecular FormulaC27H26ClFN8O
Molecular Weight533.01 g/mol
Exact Mass532.19
IUPAC Name6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline
SMILESCc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCNC[C@@H]3C)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)/t16-/m0/s1
InChIKeyOEURFUQSSUKVDV-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-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-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline (CID 131973565) is 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-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-[(2S)-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-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline is Cc1ccc2cn[nH]c2c1-c1c(Cl)cc2c(N3CCNC[C@@H]3C)nc(OCCc3ncccn3)nc2c1F.
What is the InChIKey of 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline?
The InChIKey is OEURFUQSSUKVDV-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of 6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline?
6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-4-[(2S)-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-[(2S)-2-methylpiperazin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazoline is sourced from PubChem (CID 131973565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).