8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane

C30H36F2N6O2 — CID 145378219

IUPAC8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
SMILESCCC.CC1CNCCN1C2=NC(=NC3=C2C=C(C(=C3F)C4=C(C=CC=C4F)OC)C)OCCC5=NC=CC=N5
InChIInChI=1S/C27H28F2N6O2.C3H8/c1-16-14-18-25(24(29)22(16)23-19(28)6-4-7-20(23)36-3)33-27(37-13-8-21-31-9-5-10-32-21)34-26(18)35-12-11-30-15-17(35)2;1-3-2/h4-7,9-10,14,17,30H,8,11-13,15H2,1-3H3;3H2,1-2H3
InChIKeyQHLTWKSHJFSPCZ-UHFFFAOYSA-N
MW550.60 g/mol
LogP—
Rot. Bonds7

About 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane

8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane (PubChem CID 145378219) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane.

Molecular Properties

Compound Name8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
PubChem CID145378219
Molecular FormulaC30H36F2N6O2
Molecular Weight550.60 g/mol
Exact Mass550.29
IUPAC Name8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
SMILESCCC.CC1CNCCN1C2=NC(=NC3=C2C=C(C(=C3F)C4=C(C=CC=C4F)OC)C)OCCC5=NC=CC=N5
InChIInChI=1S/C27H28F2N6O2.C3H8/c1-16-14-18-25(24(29)22(16)23-19(28)6-4-7-20(23)36-3)33-27(37-13-8-21-31-9-5-10-32-21)34-26(18)35-12-11-30-15-17(35)2;1-3-2/h4-7,9-10,14,17,30H,8,11-13,15H2,1-3H3;3H2,1-2H3
InChIKeyQHLTWKSHJFSPCZ-UHFFFAOYSA-N
XLogP—
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity718

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
The IUPAC name of 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane (CID 145378219) is 8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane.
What is the SMILES notation for 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
The canonical SMILES for 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane is CCC.CC1CNCCN1C2=NC(=NC3=C2C=C(C(=C3F)C4=C(C=CC=C4F)OC)C)OCCC5=NC=CC=N5.
What is the InChIKey of 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
The InChIKey is QHLTWKSHJFSPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2.C3H8/c1-16-14-18-25(24(29)22(16)23-19(28)6-4-7-20(23)36-3)33-27(37-13-8-21-31-9-5-10-32-21)34-26(18)35-12-11-30-15-17(35)2;1-3-2/h4-7,9-10,14,17,30H,8,11-13,15H2,1-3H3;3H2,1-2H3.
What are the key properties of 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane?
8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane has a molecular weight of 550.60 g/mol, XLogP of not available, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-Fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane is sourced from PubChem (CID 145378219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).