7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

C32H37ClFN7O3 — CID 176733306

IUPAC7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
InChIInChI=1S/C32H37ClFN7O3/c1-38-13-15-40(16-14-38)20-7-11-41(12-8-20)25-18-27(43-3)24(17-23(25)34)36-31-35-19-22(33)29(37-31)44-26-6-4-5-21-28(26)30(42)39(2)32(21)9-10-32/h4-6,17-20H,7-16H2,1-3H3,(H,35,36,37)
InChIKeyKXOFBZDJEIERIQ-UHFFFAOYSA-N
MW622.15 g/mol
LogP5.10
Rot. Bonds7

About 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one

7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (PubChem CID 176733306) has the molecular formula C32H37ClFN7O3 and a molecular weight of 622.15 g/mol. Its IUPAC name is 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.

Molecular Properties

Compound Name7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
PubChem CID176733306
Molecular FormulaC32H37ClFN7O3
Molecular Weight622.15 g/mol
Exact Mass621.26
IUPAC Name7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
InChIInChI=1S/C32H37ClFN7O3/c1-38-13-15-40(16-14-38)20-7-11-41(12-8-20)25-18-27(43-3)24(17-23(25)34)36-31-35-19-22(33)29(37-31)44-26-6-4-5-21-28(26)30(42)39(2)32(21)9-10-32/h4-6,17-20H,7-16H2,1-3H3,(H,35,36,37)
InChIKeyKXOFBZDJEIERIQ-UHFFFAOYSA-N
XLogP5.10
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
The IUPAC name of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one (CID 176733306) is 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one.
What is the SMILES notation for 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
The canonical SMILES for 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1.
What is the InChIKey of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
The InChIKey is KXOFBZDJEIERIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN7O3/c1-38-13-15-40(16-14-38)20-7-11-41(12-8-20)25-18-27(43-3)24(17-23(25)34)36-31-35-19-22(33)29(37-31)44-26-6-4-5-21-28(26)30(42)39(2)32(21)9-10-32/h4-6,17-20H,7-16H2,1-3H3,(H,35,36,37).
What are the key properties of 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one?
7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one has a molecular weight of 622.15 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[5-chloro-2-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxy-2'-methylspiro[cyclopropane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 176733306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).